From owner-chemistry@ccl.net Tue May 3 06:48:00 2011 From: "James Womack james.c.womack(0)gmail.com" To: CCL Subject: CCL: How to install molpro96 on ubuntu? Message-Id: <-44516-110503064332-21198-mnMnXCVRSL761vubJmvm3w]_[server.ccl.net> X-Original-From: James Womack Content-Type: multipart/alternative; boundary=0016363104112ba67604a25ccf29 Date: Tue, 3 May 2011 11:43:23 +0100 MIME-Version: 1.0 Sent to CCL by: James Womack [james.c.womack]![gmail.com] --0016363104112ba67604a25ccf29 Content-Type: text/plain; charset=ISO-8859-1 Jean, May I ask why you want to install such an old version of Molpro in the first place? Regards, James On 29 April 2011 18:26, Kirk Peterson kipeters!A!wsu.edu < owner-chemistry%a%ccl.net> wrote: > Jean, > > I would recommend posting this on the molpro users list. > > regards, > > Kirk > > On Apr 29, 2011, at 7:00 AM, Jean Jules FIFEN julesfifen++gmail.com wrote: > > Dear CCL users, > > Please, would anyone help me about the way to install molpro96 on ubuntu? > > -- > University of Douala > Faculty of Science > Department of Physics > > Jean Jules FIFEN > > > > --0016363104112ba67604a25ccf29 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Jean,

May I ask why you want to install such an old version of Molpr= o in the first place?

Regards,
James

On 29 April 2011 18:26, Kirk Peterson kipeters!A!wsu.edu <owner-chemistry%a%ccl.net> wrote:
Jean,
I would recommend posting this on the molpro users list.<= /div>

regards,

Kirk
<= /div>

On Apr 29, 2011, at 7:00 AM, Jean= Jules FIFEN julesfifen++gma= il.com wrote:

Dear CCL users,

Please, would anyone h= elp me about the way to install molpro96 on ubuntu?

--=
University of Douala
Faculty of Science
Department of Physics

Jean Jules FIFEN



--0016363104112ba67604a25ccf29-- From owner-chemistry@ccl.net Tue May 3 10:17:00 2011 From: "rahma mer rahim ra7mara7im : hotmail.com" To: CCL Subject: CCL: IMDA reactions Message-Id: <-44517-110503042147-19843-JgRi2bnlm3LGAKoocMWITw[#]server.ccl.net> X-Original-From: "rahma mer rahim" Date: Tue, 3 May 2011 04:21:44 -0400 Sent to CCL by: "rahma mer rahim" [ra7mara7im:hotmail.com] Hi, Is it possible to study Intramolecular Diels-Alder reactions IMDA in ionic liquids using Gaussien program? Thank you From owner-chemistry@ccl.net Tue May 3 10:52:00 2011 From: "Rahma mery Rahim ra7mara7im(~)hotmail.com" To: CCL Subject: CCL: IMDA reactions Message-Id: <-44518-110503035843-13050-gOj10RHV9tZ2TWi9MXu0wA^server.ccl.net> X-Original-From: "Rahma mery Rahim" Date: Tue, 3 May 2011 03:58:41 -0400 Sent to CCL by: "Rahma mery Rahim" [ra7mara7im^-^hotmail.com] Hi, Is it possible to study Intramolecular Diels-Alder (IMDA) reactions in ionic liquids using Gaussien program. Thank you From owner-chemistry@ccl.net Tue May 3 13:27:01 2011 From: "Mauricio Federico Erben erben.:.quimica.unlp.edu.ar" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44519-110503122228-14336-j8ppfD0XmOM3I47Sop+tSQ(a)server.ccl.net> X-Original-From: "Mauricio Federico Erben" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0047_01CC0994.DAD4F120" Date: Tue, 3 May 2011 13:20:21 -0300 MIME-Version: 1.0 Sent to CCL by: "Mauricio Federico Erben" [erben]^[quimica.unlp.edu.ar] This is a multi-part message in MIME format. ------=_NextPart_000_0047_01CC0994.DAD4F120 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dave, I have some doubts regarding the terms you present the problem, = especially about the role of the -assumed- third world piracy. As far as I know -for example in Argentina- the science bureau pays for = the access to journals from several "first world" editorials, and the = cost is not inexpensive, actually. Indeed, in relative terms, the access = to the information is a quite elevate amount of our modest science = budgets. The same apply for the computer programs and books available in = our universities. The property of the knowledge, including copyright and other topics, is = a very interesting issue to be discussed, but the "unfortunate reality = in the third world", -even when only science is concerning- is beyond = piracy. please don't trivialize the question. Best regard, Mauricio. ----- Original Message -----=20 From: David A Mannock dmannock,ualberta.ca=20 To: Erben, Mauricio Federico =20 Sent: Monday, May 02, 2011 6:28 PM Subject: CCL: To begin with computational chemistry Jim, I know. I feel guilty every time a take an egg from a chicken or = go to a cut-price movie theatre. lol The unfortunate reality is that in = the third world piracy of software and text books is commonplace and = there is little that we can do to stop it. In order to stop it and bring = those countries into line, there have to be electronic options put in = place for teaching purposes. Once qualified, many of those people will = probably buy a hard copy to put on their bookshelf if they continue in = science. Personally, I smile when I see someone copy a paragraph or two = > from one of my papers into their own "original" work. In reality, since = knowledge is power, and I occasionally have to pay an advertizing fee to = publish, I wonder if I should not be getting a royalty payment everytime = someone downloads or photocopies my papers. Hmm! I wonder if I could = afford a Lamborghini just like my brothers after all? Dave On Mon, May 2, 2011 at 11:48 AM, Jim Kress ccl_nospam++kressworks.com = wrote: There is no justification for theft. Jim Kress > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net] On = Behalf Of David A Mannock dmannock(-)ualberta.ca Sent: Saturday, April 30, 2011 5:13 PM To: Kress, Jim Subject: CCL: To begin with computational chemistry Chris, as a newbie to computational chemistry, I try to use every = resource that I can get hold of. I have to admit that I sometimes pirate = electronic copies to help me search texts which are often long and complicated. = A recent point relevant to this issue is Jacob Israelachvili's = "Intermolecular and surface forces", 2nd Edn. As our lab copy disappeared into a = black hole known as my colleagues basement, I found a pirated online copy of = this essential text. I later bought a second-hand hard copy, while = awaiting the appearance of the 3rd Edition, which was due to appear in 2010, but = came out in 2011. I have read the 1991 2nd edition cover to cover and have = returned to it in order to refresh my memory many times. After talking to = Jacob Israelachvili, he explained the delays in getting the 3rd edition to = press and told me when it would be available. Within a week of it coming = off the presses, I had bought a copy from Amazon out of my own pocket. The = new edition is several hundred pages longer than the previous copy and = an electronic version would be useful to me. It is a beautifully = written masterpiece in my opinion. However, many publishers are slow in = their move into the electronic realm. This is where the future lies. My job ends here on June 30th, 2011, but I still have = responsibilities for writing up papers for a student. I will not have access to online = library facilities here because of local University policy. Despite this, I = would still be willing to buy a new edition of your book to help with my calculations on my Linux box. I would do this out of my own pocket = if need be. As I see it, one of the main purposes of text books is to put all of = the knowledge in a certain area in one place for ease of reference. I = think that this is very valuable for those of us who do research and those who = teach. Putting together a new edition of your book would be recognized as a valuable contribution by people in this scientific area, but rather = than be pessimistic about piracy, ask your publishers to make an electronic = copy available for sale at 50% of the price of the softcover. A = university could either buy a yearly site license for distribution to students at a = lower price, or the institution could host a copy which could be read = online, but not downloaded. There will always be people who want to get = something for nothing and who are willing to remove the encryption on electronic = media, the simplest solution is to make the text available at a lower cost = for academic use and make some money rather than none. You should be = talking to your publisher about this policy, as it will help their bottom line = and your standard of living in your retirement!! So cheer up and realize that = old dogs, like myself, would rather sit on a sun lounger on my back = porch reading your new edition, than sitting at a computer screen in the = lab or in my study! David Mannock On Sat, Apr 30, 2011 at 12:46 PM, Christopher Cramer = cramer+/-umn.edu wrote: Sent to CCL by: Christopher Cramer [cramer-$-umn.edu] My... The least you can do if you're going to steal the book, and post it = online for piracy, is choose a later printing -- then people won't have to = refer to so many errata. Now I recall why I've been reluctant to devote the time to a 3rd = edition... CJC On Apr 30, 2011, at 12:30 PM, Deepangi Pandit = deepangi.pandita/gmail.com wrote: > > Sent to CCL by: Deepangi Pandit [deepangi.pandit_-_gmail.com] > Hi Bhargav: > You can refer "Essentials of Computational Chemistry: Theories and > Models" by Christopher J. Cramer > > = http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20of%20Computational= %20 = Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christopher%20J.%20Cr= ame r.pdf > > ShortURL > > http://alturl.com/jks5j > > Also please feel free to browse > > = http://static.msi.umn.edu/tutorial/chemistryphysics/IntroCompChem.pdf > > I believe these are good starting points and based on your = interests > you can explore the topic/s further. > > Regards, > Deepa > > > > On Sat, Apr 30, 2011 at 6:20 AM, Bhargav Trivedi > bhargavatrivedi*|*gmail.com wrote: >> >> Sent to CCL by: "Bhargav Trivedi" [bhargavatrivedi[-]gmail.com] >> Dear all, >> I would like to learn computational chemistry. Please tell me how = can I prepare for it. >> I am an M Sc PhD with Physical chemistry & an academician since = last 16 years. I teach thermodynamics and electrochemistry to under = graduates. >> Thanks a lot: >> Dr. Bhargav Trivedi, >> Associate Professor of Chemistry, >> J & J College of science, >> Nadiad, Gujarat. >> India> > -- Christopher J. Cramer Elmore H. Northey Professor University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) = 626-7541 Mobile: (952) 297-2575 email: cramer,+,umn.edu jabber: cramer,+,jabber.umn.edu http://pollux.chem.umn.edu/~cramer = (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition")

There is no justification for theft.

 

Jim Kress

 

From:=3D =3D owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net =3D = [mailto:owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net] = On =3D Behalf Of David A Mannock dmannock(-)ualberta.ca
Sent: = =3D Saturday, April 30, 2011 5:13 PM
To: Kress, Jim =3D
Subject: CCL: To begin with computational =3D chemistry

 

Chris, as a newbie to computational = =3D chemistry, I try to use every resource that I can get hold of. I = have to =3D admit that I sometimes pirate electronic copies to help me search = texts =3D which are often long and complicated. A recent point relevant to = this =3D issue is Jacob Israelachvili's "Intermolecular and surface =3D forces", 2nd Edn. As our lab copy disappeared into a black hole = =3D known as my colleagues basement, I found a pirated online copy of = this =3D essential text. I later bought a second-hand hard copy, while = awaiting =3D the appearance of the 3rd Edition, which was due to appear in 2010, = but =3D came out in 2011. I have read the 1991 2nd edition cover to cover = and =3D have returned to it in order to refresh my memory many times. After = =3D talking to Jacob Israelachvili, he explained the delays in getting = the =3D 3rd edition to press and told me when it would be available. Within = a =3D week of it coming off the presses, I had bought a copy from Amazon = out =3D of my own pocket. The new edition is several hundred pages longer = than =3D the previous copy and an electronic version would be useful to me. = It is =3D a beautifully written masterpiece in my opinion. However, many =3D publishers are slow in their move into the electronic realm. This is = =3D where the future lies.

My job ends here on June 30th, 2011, = but I =3D still have responsibilities for writing up papers for a student. I = will =3D not have access to online library facilities here because of local = =3D University policy. Despite this, I would still be willing to buy a = new =3D edition of your book to help with my calculations on my Linux box. I = =3D would do this out of my own pocket if need be.

As I see it, = one =3D of the main purposes of text books is to put all of the knowledge in = a =3D certain area in one place for ease of reference. I think that this = is =3D very valuable for those of us who do research and those who teach. = =3D Putting together a new edition of your book would be recognized as a = =3D valuable contribution by people in this scientific area, but rather = than =3D be pessimistic about piracy, ask your publishers to make an = electronic =3D copy available for sale at 50% of the price of the softcover. A =3D university could either buy a yearly site license for distribution = to =3D students at a lower price, or the institution could host a copy = which =3D could be read online, but not downloaded. There will always be = people =3D who want to get something for nothing and who are willing to remove = the =3D encryption on electronic media, the simplest solution is to make the = =3D text available at a lower cost for academic use and make some money = =3D rather than none. You should be talking to your publisher about this = =3D policy, as it will help their bottom line and your standard of = living in =3D your retirement!! So cheer up and realize that old dogs, like = myself, =3D would rather sit on a sun lounger on my back porch reading your new = =3D edition, than sitting at a computer screen in the lab or in my = study! =3D David Mannock 

On = Sat, Apr =3D 30, 2011 at 12:46 PM, Christopher Cramer cramer+/-umn.edu <owner-chemistry++ccl.net&g= t;=3D wrote:


Sent to CCL by: Christopher = Cramer =3D [cramer-$-umn.edu]
My...

The least you can = do if =3D you're going to steal the book, and post it online for piracy, is = choose =3D a later printing -- then people won't have to refer to so many =3D errata.

Now I recall why I've been reluctant to devote the = time =3D to a 3rd edition...

CJC

On Apr 30, 2011, at 12:30 PM, = =3D Deepangi Pandit deepangi.pandita/gmail.com wrote:

>
> Sent to = CCL =3D by: Deepangi Pandit [deepangi.pandit_-_gmail.com]
> Hi =3D Bhargav:
> You can refer "Essentials of Computational =3D Chemistry: Theories and
> Models" by Christopher J. =3D Cramer
>
> http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%= 20=3D = of%20Computational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20= =3D Christopher%20J.%20Cramer.pdf
>
> =3D ShortURL
>
> http://alturl.com/jks5j
>
> Also = =3D please feel free to browse
>
> http://static.msi.umn.edu/tutorial/chemistryphysics/I= nt=3D roCompChem.pdf
>
> I believe these are good starting = =3D points and based on your interests
> you can explore the = topic/s =3D further.
>
> Regards,
> =3D Deepa
>
>
>
> On Sat, Apr 30, 2011 at 6:20 = AM, =3D Bhargav Trivedi
> bhargavatrivedi*|*gmail.com <owner-chemistry~!~ccl.net> =3D wrote:
>>
>> Sent to CCL by: "Bhargav =3D  Trivedi" [bhargavatrivedi[-]gmail.com]
>> Dear all,
>> = I =3D would like to learn computational chemistry. Please tell me how can = I =3D prepare for it.
>> I am an M Sc PhD with Physical chemistry = =3D & an academician since last 16 years. I teach thermodynamics and = =3D electrochemistry to under graduates.
>> Thanks a =3D lot:
>> Dr. Bhargav Trivedi,
>> Associate = Professor of =3D Chemistry,
>> J & J College of science,
>> = Nadiad, =3D Gujarat.
>> India>
>

--

Christopher = J. =3D Cramer
Elmore H. Northey Professor
University of =3D Minnesota
Department of Chemistry
207 Pleasant St. =3D SE
Minneapolis, MN = 55455-0431
--------------------------
Phone: =3D  (612) 624-0859 || = FAX: =3D  (612) = 626-7541
Mobile: =3D (952) 297-2575
email: = =3D  cramer,+,umn.edu
jabber:  cramer,+,jabber.umn.edu
http://pollux.chem.umn.edu/~cramer
(website = =3D includes information about the textbook "Essentials
  = =3D  of Computational Chemistry:  Theories and Models, 2nd =3D Edition")



-=3D3D This is automatically added to = each =3D message by the mailing script =3D3D-<br


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------=_NextPart_000_0047_01CC0994.DAD4F120 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dave, I have some doubts regarding = the terms=20 you present the problem, especially about the role of the =96assumed- = third world=20 piracy.

As far as I know -for example in=20 Argentina- the science = bureau pays=20 for the access to journals from several "first world" editorials, and = the cost=20 is not inexpensive, actually. Indeed, in relative terms, the access to = the=20 information is a quite elevate amount of our modest science = budgets. The=20 same apply for the computer programs and books available in our=20 universities.

The property of the knowledge, = including=20 copyright and other topics, is a very interesting issue to be discussed, = but the=20 =93unfortunate reality in the third world=94, -even when only science is = concerning-=20 is beyond piracy=85 please don=92t trivialize the question.

Best regard,

Mauricio.

 

 

 

----- Original Message -----
From:=20
David A=20 Mannock dmannock,ualberta.ca
Sent: Monday, May 02, 2011 6:28 = PM
Subject: CCL: To begin with = computational=20 chemistry

Jim, I know. I feel guilty every time a take an egg = > from a=20 chicken or go to a cut-price movie theatre. lol The unfortunate = reality is=20 that in the third world piracy of software and text books is = commonplace and=20 there is little that we can do to stop it. In order to stop it and = bring those=20 countries into line, there have to be electronic options put in place = for=20 teaching purposes. Once qualified, many of those people will probably = buy a=20 hard copy to put on their bookshelf if they continue in science. = Personally, I=20 smile when I see someone copy a paragraph or two from one of my papers = into=20 their own "original" work. In reality, since knowledge is power, and I = occasionally have to pay an advertizing fee to publish, I wonder if I = should=20 not be getting a royalty payment everytime someone downloads or = photocopies my=20 papers. Hmm! I wonder if I could afford a Lamborghini just like my = brothers=20 after all? Dave

On Mon, May 2, 2011 at 11:48 AM, Jim Kress=20 ccl_nospam++kressworks.com <owner-chemistry:ccl.net>=20 wrote:
There=20 is no justification for theft.



Jim = Kress



>=20 From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net
[mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net] On Behalf = Of
David A=20 Mannock dmannock(-)ualberta.ca
Sent: Saturday, April 30, 2011 = 5:13=20 PM
To: Kress, Jim
Subject: CCL: To begin with computational=20 chemistry



Chris, as a newbie to computational = chemistry, I=20 try to use every resource
that I can get hold of. I have to admit = that I=20 sometimes pirate electronic
copies to help me search texts which = are=20 often long and complicated. A
recent point relevant to this issue = is=20 Jacob Israelachvili's "Intermolecular
and surface forces", 2nd = Edn. As=20 our lab copy disappeared into a black hole
known as my colleagues = basement, I found a pirated online copy of this
essential text. I = later=20 bought a second-hand hard copy, while awaiting the
appearance of = the 3rd=20 Edition, which was due to appear in 2010, but came out
in 2011. I = have=20 read the 1991 2nd edition cover to cover and have returned
to it = in order=20 to refresh my memory many times. After talking to = Jacob
Israelachvili, he=20 explained the delays in getting the 3rd edition to press
and told = me when=20 it would be available. Within a week of it coming off = the
presses, I had=20 bought a copy from Amazon out of my own pocket. The new
edition = is=20 several hundred pages longer than the previous copy and = an
electronic=20 version would be useful to me. It is a beautifully = written
masterpiece in=20 my opinion. However, many publishers are slow in their move
into = the=20 electronic realm. This is where the future lies.

My job ends = here on=20 June 30th, 2011, but I still have responsibilities for
writing up = papers=20 for a student. I will not have access to online = library
facilities here=20 because of local University policy. Despite this, I would
still = be=20 willing to buy a new edition of your book to help with = my
calculations on=20 my Linux box. I would do this out of my own pocket if = need
be.

As=20 I see it, one of the main purposes of text books is to put all of=20 the
knowledge in a certain area in one place for ease of = reference. I=20 think that
this is very valuable for those of us who do research = and=20 those who teach.
Putting together a new edition of your book = would be=20 recognized as a
valuable contribution by people in this = scientific area,=20 but rather than be
pessimistic about piracy, ask your publishers = to make=20 an electronic copy
available for sale at 50% of the price of the=20 softcover. A university could
either buy a yearly site license = for=20 distribution to students at a lower
price, or the institution = could host=20 a copy which could be read online, but
not downloaded. There will = always=20 be people who want to get something for
nothing and who are = willing to=20 remove the encryption on electronic media,
the simplest solution = is to=20 make the text available at a lower cost for
academic use and make = some=20 money rather than none. You should be talking to
your publisher = about=20 this policy, as it will help their bottom line and your
standard = of=20 living in your retirement!! So cheer up and realize that = old
dogs, like=20 myself, would rather sit on a sun lounger on my back = porch
reading your=20 new edition, than sitting at a computer screen in the lab or = in
my study!=20 David Mannock

On Sat, Apr 30, 2011 at 12:46 PM, Christopher = Cramer=20 cramer+/-umn.edu
<owner-chemistry++ccl.net> wrote:


Sent to CCL by: = Christopher=20 Cramer [cramer-$-umn.edu]
My...

The least you can do if = you're=20 going to steal the book, and post it online
for piracy, is choose = a later=20 printing -- then people won't have to refer to
so many = errata.

Now=20 I recall why I've been reluctant to devote the time to a 3rd=20 edition...

CJC

On Apr 30, 2011, at 12:30 PM, Deepangi = Pandit=20 deepangi.pandita/gmail.com
wrote:

>
> Sent to = CCL by:=20 Deepangi Pandit [deepangi.pandit_-_gmail.com]
> Hi = Bhargav:
>=20 You can refer "Essentials of Computational Chemistry: Theories = and
>=20 Models" by Christopher J. Cramer
>
>
http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20of= %20Computational%20
Chemistry%20Theories%20and%20Models%202d%20Ed%20-%= 20Christopher%20J.%20Crame
r.pdf
>
>=20 ShortURL
>
> http://alturl.com/jks5j
>
> Also = please feel=20 free to browse
>
> http://static.msi.umn.edu/tutorial/chemistryphysics/Intro= CompChem.pdf
>
>=20 I believe these are good starting points and based on your = interests
>=20 you can explore the topic/s further.
>
> = Regards,
>=20 Deepa
>
>
>
> On Sat, Apr 30, 2011 at 6:20 = AM,=20 Bhargav Trivedi
> bhargavatrivedi*|*gmail.com <owner-chemistry~!~ccl.net> wrote:
>>
>> Sent = to CCL by:=20 "Bhargav  Trivedi" [bhargavatrivedi[-]gmail.com]
>> Dear all,
>> I = would like=20 to learn computational chemistry. Please tell me how can = I
prepare for=20 it.
>> I am an M Sc PhD with Physical chemistry & an=20 academician since last 16
years. I teach thermodynamics and=20 electrochemistry to under graduates.
>> Thanks a = lot:
>>=20 Dr. Bhargav Trivedi,
>> Associate Professor of=20 Chemistry,
>> J & J College of science,
>> = Nadiad,=20 Gujarat.
>> India>
>

--

Christopher = J.=20 Cramer
Elmore H. Northey Professor
University of=20 Minnesota
Department of Chemistry
207 Pleasant St. = SE
Minneapolis,=20 MN 55455-0431
--------------------------
Phone:  (612) = 624-0859=20 <tel:%28612%29%20624-0859>  || FAX:  (612)=20 626-7541
<tel:%28612%29%20626-7541>
Mobile: (952) = 297-2575=20 <tel:%28952%29%20297-2575>
email:  cramer,+,umn.edu
jabber: =  cramer,+,jabber.umn.edu
http://pollux.chem.umn.edu/~cramer <http://pollux.chem.umn.edu/%7Ecramer>
(website = includes information about the textbook "Essentials
  of=20 Computational Chemistry:  Theories and Models, 2nd=20 Edition")<br


E-mail to subscribers: CHEMISTRY++ccl.net or use:E-mail to = administrators: CHEMISTRY-REQUEST++ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml<br------=3D_= NextPart_000_004A_01CC08CF.8DA82040
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</o:shapelayout></xml><![endif]--></head>= ;<body=20 lang=3D3DEN-US link=3D3Dblue =3D
vlink=3D3Dpurple><div=20 class=3D3DWordSection1><p class=3D3DMsoNormal><span=20 = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";col= or:#1F497=3D
D'>There=20 is no justification for=20 theft.<o:p></o:p></span></p><p=20 =3D
class=3D3DMsoNormal><span=20 = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";col= or:#1F497=3D
D'><o:p>&nbsp;</o:p></span></= p><p=20 class=3D3DMsoNormal><span=20 = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";col= or:#1F497=3D
D'>Jim=20 Kress<o:p></o:p></span></p><p=20 class=3D3DMsoNormal><span=20 = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";col= or:#1F497=3D
D'><o:p>&nbsp;</o:p></span></= p><div=20 =3D
style=3D3D'border:none;border-left:solid blue = 1.5pt;padding:0in 0in 0in=20 =3D
4.0pt'><div><div = style=3D3D'border:none;border-top:solid=20 #B5C4DF =3D
1.0pt;padding:3.0pt 0in 0in 0in'><p=20 class=3D3DMsoNormal><b><span=20 = =3D
style=3D3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>= > From:</span>=3D
</b><span=20 style=3D3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>=20 =3D
owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net = =3D
[mailto:owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net] <b>On = =3D
Behalf Of=20 </b>David A Mannock dmannock(-)ualberta.ca<br><b>Sent:</b>=20 =3D
Saturday, April 30, 2011 5:13 = PM<br><b>To:</b> Kress,=20 Jim =3D
<br><b>Subject:</b> CCL: To begin with=20 computational=20 = =3D
chemistry<o:p></o:p></span></p></div>= ;</div><p=20 = =3D
class=3D3DMsoNormal><o:p>&nbsp;</o:p></p>= <p=20 class=3D3DMsoNormal = =3D
style=3D3D'margin-bottom:12.0pt'>Chris, as a newbie=20 to computational =3D
chemistry, I try to use every resource that = I can get=20 hold of. I have to =3D
admit that I sometimes pirate electronic = copies to=20 help me search texts =3D
which are often long and complicated. A = recent=20 point relevant to this =3D
issue is Jacob Israelachvili's=20 &quot;Intermolecular and surface =3D
forces&quot;, 2nd = Edn. As our=20 lab copy disappeared into a black hole =3D
known as my colleagues = basement,=20 I found a pirated online copy of this =3D
essential text. I later = bought a=20 second-hand hard copy, while awaiting =3D
the appearance of the = 3rd=20 Edition, which was due to appear in 2010, but =3D
came out in = 2011. I have=20 read the 1991 2nd edition cover to cover and =3D
have returned to = it in=20 order to refresh my memory many times. After =3D
talking to Jacob = Israelachvili, he explained the delays in getting the =3D
3rd = edition to=20 press and told me when it would be available. Within a =3D
week = of it=20 coming off the presses, I had bought a copy from Amazon out = =3D
of my own=20 pocket. The new edition is several hundred pages longer than = =3D
the=20 previous copy and an electronic version would be useful to me. It is = =3D
a=20 beautifully written masterpiece in my opinion. However, many = =3D
publishers=20 are slow in their move into the electronic realm. This is = =3D
where the=20 future lies.<br><br>My job ends here on June 30th, 2011, = but I=20 =3D
still have responsibilities for writing up papers for a = student. I will=20 =3D
not have access to online library facilities here because of = local=20 =3D
University policy. Despite this, I would still be willing to = buy a new=20 =3D
edition of your book to help with my calculations on my Linux = box. I=20 =3D
would do this out of my own pocket if need be. = <br><br>As I=20 see it, one =3D
of the main purposes of text books is to put all = of the=20 knowledge in a =3D
certain area in one place for ease of = reference. I think=20 that this is =3D
very valuable for those of us who do research = and those=20 who teach. =3D
Putting together a new edition of your book would = be=20 recognized as a =3D
valuable contribution by people in this = scientific=20 area, but rather than =3D
be pessimistic about piracy, ask your = publishers=20 to make an electronic =3D
copy available for sale at 50% of the = price of=20 the softcover. A =3D
university could either buy a yearly site = license for=20 distribution to =3D
students at a lower price, or the institution = could=20 host a copy which =3D
could be read online, but not downloaded. = There will=20 always be people =3D
who want to get something for nothing and = who are=20 willing to remove the =3D
encryption on electronic media, the = simplest=20 solution is to make the =3D
text available at a lower cost for = academic use=20 and make some money =3D
rather than none. You should be talking = to your=20 publisher about this =3D
policy, as it will help their bottom = line and your=20 standard of living in =3D
your retirement!! So cheer up and = realize that=20 old dogs, like myself, =3D
would rather sit on a sun lounger on = my back=20 porch reading your new =3D
edition, than sitting at a computer = screen in=20 the lab or in my study! =3D
David Mannock&nbsp;=20 <o:p></o:p></p><div><p = class=3D3DMsoNormal>On=20 Sat, Apr =3D
30, 2011 at 12:46 PM, Christopher Cramer = cramer+/-<a=20 =3D
href=3D3D"http://umn.edu">umn.edu</a> &lt;<a = =3D
href=3D3D"mailto:owner-chemistry++ccl.net= ">owner-chemistry++ccl.net</a>&gt;=3D
 wrote:<o:p&g= t;</o:p></p><p=20 class=3D3DMsoNormal = =3D
style=3D3D'margin-bottom:12.0pt'><br>Sent to=20 CCL by: Christopher Cramer =3D
[cramer-$-<a href=3D3D"http://umn.edu"=20 =3D
target=3D3D"_blank">umn.edu</a>]<br>My...<br><br>= The=20 least you can do if =3D
you're going to steal the book, and post = it online=20 for piracy, is choose =3D
a later printing -- then people won't = have to=20 refer to so many =3D
errata.<br><br>Now I recall why = I've been=20 reluctant to devote the time =3D
to a 3rd=20 edition...<br><br>CJC<br><br>On Apr 30, = 2011, at=20 12:30 PM, =3D
Deepangi Pandit deepangi.pandita/<a href=3D3D"http://gmail.com"=20 =3D
target=3D3D"_blank">gmail.com</a>=20 wrote:<br><br>&gt;<br>&gt; Sent to CCL = =3D
by:=20 Deepangi Pandit [<a href=3D3D"http://deepangi.pandit_-_gmail.com"=20 =3D
target=3D3D"_blank">deepangi.pandit_-_gmail.com</a>]<br>&= gt;=20 Hi =3D
Bhargav:<br>&gt; You can refer = &quot;Essentials of=20 Computational =3D
Chemistry: Theories and<br>&gt;=20 Models&quot; by Christopher J.=20 =3D
Cramer<br>&gt;<br>&gt; <a = =3D
href=3D3D"http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20of= %20Compu=3D
tational%20Chemistry%20Theories%20and%20Models%202d%20Ed%2= 0-%20Christophe=3D
r%20J.%20Cramer.pdf"=20 =3D
target=3D3D"_blank">http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20=3D=
of%20Computational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20= -%20=3D
Christopher%20J.%20Cramer.pdf</a><br>&gt;&= lt;br>&gt;=20 =3D
ShortURL<br>&gt;<br>&gt; <a = href=3D3D"http://alturl.com/jks5j"=20 =3D
target=3D3D"_blank">http://alturl.com/jks5j</a><br>&gt;&l= t;br>&gt;=20 Also =3D
please feel free to = browse<br>&gt;<br>&gt;=20 <a =3D
href=3D3D"http://static.msi.umn.edu/tutorial/chemistryphysics/Intro= CompChem=3D
.pdf"=20 =3D
target=3D3D"_blank">http://static.msi.umn.edu/tutorial/chemistryphysics/Int=3D=
roCompChem.pdf</a><br>&gt;<br>&gt;=20 I believe these are good starting =3D
points and based on your=20 interests<br>&gt; you can explore the topic/s=20 =3D
further.<br>&gt;<br>&gt; = Regards,<br>&gt;=20 = =3D
Deepa<br>&gt;<br>&gt;<br>&gt;<br&= gt;&gt;=20 On Sat, Apr 30, 2011 at 6:20 AM, =3D
Bhargav = Trivedi<br>&gt;=20 bhargavatrivedi*|*<a href=3D3D"http://gmail.com" = =3D
target=3D3D"_blank">gmail.com</a>=20 &lt;owner-chemistry~!~<a =3D
href=3D3D"http://ccl.net" target=3D3D"_blank">ccl.net</a>&gt;=20 =3D
wrote:<br>&gt;&gt;<br>&gt;&gt; = Sent to CCL=20 by: &quot;Bhargav =3D
&nbsp;Trivedi&quot;=20 [bhargavatrivedi[-]<a href=3D3D"http://gmail.com" = =3D
target=3D3D"_blank">gmail.com</a>]<br>&gt;&gt; = Dear=20 all,<br>&gt;&gt; I =3D
would like to learn = computational=20 chemistry. Please tell me how can I =3D
prepare for=20 it.<br>&gt;&gt; I am an M Sc PhD with Physical = chemistry=20 =3D
&amp; an academician since last 16 years. I teach = thermodynamics=20 and =3D
electrochemistry to under = graduates.<br>&gt;&gt;=20 Thanks a =3D
lot:<br>&gt;&gt; Dr. Bhargav=20 Trivedi,<br>&gt;&gt; Associate Professor of=20 =3D
Chemistry,<br>&gt;&gt; J &amp; J College of = science,<br>&gt;&gt; Nadiad,=20 =3D
Gujarat.<br>&gt;&gt;=20 = India&gt;<br>&gt;<br><br>--<br><br>= Christopher=20 J. =3D
Cramer<br>Elmore H. Northey = Professor<br>University of=20 =3D
Minnesota<br>Department of Chemistry<br>207 = Pleasant St.=20 =3D
SE<br>Minneapolis, MN=20 55455-0431<br>--------------------------<br>Phone:=20 =3D
&nbsp;<a href=3D3D"tel:%28612%29%20624-0859">(612)=20 624-0859</a> || FAX: =3D
&nbsp;<a=20 href=3D3D"tel:%28612%29%20626-7541">(612) 626-7541</a><br>Mobile: = =3D
<a href=3D3D"tel:%28952%29%20297-2575">(952)=20 297-2575</a><br>email: = =3D
&nbsp;cramer,+,<a=20 href=3D3D"http://umn.edu"=20 =3D
target=3D3D"_blank">umn.edu</a><br>jabber:=20 &nbsp;cramer,+,<a =3D
href=3D3D"http://jabber.umn.edu" = =3D
target=3D3D"_blank">jabber.umn.edu</a><br><a = =3D
href=3D3D"http://pollux.chem.umn.edu/%7Ecramer"=20 =3D
target=3D3D"_blank">http://pollux.chem.umn.edu/~cramer</a><br>= ;(website=20 =3D
includes information about the textbook=20 &quot;Essentials<br>&nbsp; =3D
&nbsp;of = Computational=20 Chemistry: &nbsp;Theories and Models, 2nd=20 = =3D
Edition&quot;)<br><br><br><br>-=3D3D = This is=20 automatically added to each =3D
message by the mailing script=20 =3D3D-&lt;br<br><br><br>E-mail to = =3D
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= ------=_NextPart_000_0047_01CC0994.DAD4F120-- From owner-chemistry@ccl.net Tue May 3 16:07:00 2011 From: "rocky walden rocky.walden19**gmail.com" To: CCL Subject: CCL: Suggestion needed Message-Id: <-44520-110503160514-16759-ZThP2BQfYlJGtkpeJ/XzLA:-:server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=0016e649872e059a9d04a264a89d Date: Tue, 3 May 2011 22:05:06 +0200 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19+*+gmail.com] --0016e649872e059a9d04a264a89d Content-Type: text/plain; charset=ISO-8859-1 Hello CCL users, I have performed Geometry optimization of a Crystal structure download form CCDC database, ( using COMPASS forcefields), When i used Steeped Descent algorithm with 1000 iterations the out of the optimization states that it is not converged. I also have choosen the option to optimize the cell. But when i performed the same calculation with Conjugate Gradient algorithm (5000 steps of iterations) the out put did not return the message Not converged. Does the max no.of iterations play any role or do the algorithm? As the structure is downloaded form CCDC database it has repeating units of the molecules. Do this condition plays any role in optimization process? Thanks & Regards Rocky Thomas Walden --0016e649872e059a9d04a264a89d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello CCL users,
=A0=A0=A0
=A0=A0=A0=A0 I have performed Geometry op= timization of a Crystal structure download form CCDC database, ( using COMP= ASS forcefields), When i used Steeped Descent algorithm with 1000 iteration= s the out of the optimization states that it is not converged. I also have = choosen the option to optimize the cell.
=A0=A0=A0=A0 But when i performed the same calculation with Conjugate Gradi= ent algorithm (5000 steps of iterations) the out put did not return the mes= sage Not converged.
=A0=A0=A0
=A0=A0=A0 Does the max no.of iteration= s play any role or do the algorithm?
=A0=A0=A0
=A0=A0=A0 As the structure is downloaded form CCDC database i= t has repeating units of the molecules. Do this condition plays any role in= optimization process?


Thanks=A0 & Regards
Rocky Thomas W= alden
--0016e649872e059a9d04a264a89d-- From owner-chemistry@ccl.net Tue May 3 18:20:01 2011 From: "Jim Kress ccl_nospam++kressworks.com" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44521-110503125348-28158-T4PNQ33v7E0zUNtoWYA9Tw,+,server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_00A7_01CC0991.1AF84D50" Date: Tue, 3 May 2011 12:53:30 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam**kressworks.com] This is a multi-part message in MIME format. ------=_NextPart_000_00A7_01CC0991.1AF84D50 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Nice try but unresponsive. You can rationalize evil all you want, but it is still evil. Jim Kress > From: owner-chemistry+ccl_nospam==kressworks.com ~ ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com ~ ccl.net] On Behalf Of David A Mannock dmannock,ualberta.ca Sent: Monday, May 02, 2011 5:29 PM To: Kress, Jim Subject: CCL: To begin with computational chemistry Jim, I know. I feel guilty every time a take an egg from a chicken or go to a cut-price movie theatre. lol The unfortunate reality is that in the third world piracy of software and text books is commonplace and there is little that we can do to stop it. In order to stop it and bring those countries into line, there have to be electronic options put in place for teaching purposes. Once qualified, many of those people will probably buy a hard copy to put on their bookshelf if they continue in science. Personally, I smile when I see someone copy a paragraph or two from one of my papers into their own "original" work. In reality, since knowledge is power, and I occasionally have to pay an advertizing fee to publish, I wonder if I should not be getting a royalty payment everytime someone downloads or photocopies my papers. Hmm! I wonder if I could afford a Lamborghini just like my brothers after all? Dave On Mon, May 2, 2011 at 11:48 AM, Jim Kress ccl_nospam++kressworks.com wrote: There is no justification for theft. Jim Kress > From: owner-chemistry+ccl_nospam==kressworks.com]_[ccl.net [mailto:owner-chemistry+ccl_nospam ==kressworks.com]_[ccl.net] On Behalf Of David A Mannock dmannock(-)ualberta.ca Sent: Saturday, April 30, 2011 5:13 PM To: Kress, Jim Subject: CCL: To begin with computational chemistry Chris, as a newbie to computational chemistry, I try to use every resource that I can get hold of. I have to admit that I sometimes pirate electronic copies to help me search texts which are often long and complicated. A recent point relevant to this issue is Jacob Israelachvili's "Intermolecular and surface forces", 2nd Edn. As our lab copy disappeared into a black hole known as my colleagues basement, I found a pirated online copy of this essential text. I later bought a second-hand hard copy, while awaiting the appearance of the 3rd Edition, which was due to appear in 2010, but came out in 2011. I have read the 1991 2nd edition cover to cover and have returned to it in order to refresh my memory many times. After talking to Jacob Israelachvili, he explained the delays in getting the 3rd edition to press and told me when it would be available. Within a week of it coming off the presses, I had bought a copy from Amazon out of my own pocket. The new edition is several hundred pages longer than the previous copy and an electronic version would be useful to me. It is a beautifully written masterpiece in my opinion. However, many publishers are slow in their move into the electronic realm. This is where the future lies. My job ends here on June 30th, 2011, but I still have responsibilities for writing up papers for a student. I will not have access to online library facilities here because of local University policy. Despite this, I would still be willing to buy a new edition of your book to help with my calculations on my Linux box. I would do this out of my own pocket if need be. As I see it, one of the main purposes of text books is to put all of the knowledge in a certain area in one place for ease of reference. I think that this is very valuable for those of us who do research and those who teach. Putting together a new edition of your book would be recognized as a valuable contribution by people in this scientific area, but rather than be pessimistic about piracy, ask your publishers to make an electronic copy available for sale at 50% of the price of the softcover. A university could either buy a yearly site license for distribution to students at a lower price, or the institution could host a copy which could be read online, but not downloaded. There will always be people who want to get something for nothing and who are willing to remove the encryption on electronic media, the simplest solution is to make the text available at a lower cost for academic use and make some money rather than none. You should be talking to your publisher about this policy, as it will help their bottom line and your standard of living in your retirement!! So cheer up and realize that old dogs, like myself, would rather sit on a sun lounger on my back porch reading your new edition, than sitting at a computer screen in the lab or in my study! David Mannock On Sat, Apr 30, 2011 at 12:46 PM, Christopher Cramer cramer+/-umn.edu wrote: Sent to CCL by: Christopher Cramer [cramer-$-umn.edu] My... The least you can do if you're going to steal the book, and post it online for piracy, is choose a later printing -- then people won't have to refer to so many errata. Now I recall why I've been reluctant to devote the time to a 3rd edition... CJC On Apr 30, 2011, at 12:30 PM, Deepangi Pandit deepangi.pandita/gmail.com wrote: > > Sent to CCL by: Deepangi Pandit [deepangi.pandit_-_gmail.com] > Hi Bhargav: > You can refer "Essentials of Computational Chemistry: Theories and > Models" by Christopher J. Cramer > > http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20of%20Computational%20 Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christopher%20J.%20Crame r.pdf > > ShortURL > > http://alturl.com/jks5j > > Also please feel free to browse > > http://static.msi.umn.edu/tutorial/chemistryphysics/IntroCompChem.pdf > > I believe these are good starting points and based on your interests > you can explore the topic/s further. > > Regards, > Deepa > > > > On Sat, Apr 30, 2011 at 6:20 AM, Bhargav Trivedi > bhargavatrivedi*|*gmail.com wrote: >> >> Sent to CCL by: "Bhargav Trivedi" [bhargavatrivedi[-]gmail.com] >> Dear all, >> I would like to learn computational chemistry. Please tell me how can I prepare for it. >> I am an M Sc PhD with Physical chemistry & an academician since last 16 years. I teach thermodynamics and electrochemistry to under graduates. >> Thanks a lot: >> Dr. Bhargav Trivedi, >> Associate Professor of Chemistry, >> J & J College of science, >> Nadiad, Gujarat. >> India> > -- Christopher J. Cramer Elmore H. Northey Professor University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 Mobile: (952) 297-2575 email: cramer,+,umn.edu jabber: cramer,+,jabber.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition")

There is no justification for theft.

 

Jim Kress

 

From:= = owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net = [mailto:owner-chemistry+ccl_nospam =3D=3Dkressworks.com]_[ccl.net] On = Behalf Of David A Mannock dmannock(-)ualberta.ca
Sent: = Saturday, April 30, 2011 5:13 PM
To: Kress, Jim =
Subject: CCL: To begin with computational = chemistry

 

Chris, as a newbie to computational = chemistry, I try to use every resource that I can get hold of. I have to = admit that I sometimes pirate electronic copies to help me search texts = which are often long and complicated. A recent point relevant to this = issue is Jacob Israelachvili's "Intermolecular and surface = forces", 2nd Edn. As our lab copy disappeared into a black hole = known as my colleagues basement, I found a pirated online copy of this = essential text. I later bought a second-hand hard copy, while awaiting = the appearance of the 3rd Edition, which was due to appear in 2010, but = came out in 2011. I have read the 1991 2nd edition cover to cover and = have returned to it in order to refresh my memory many times. After = talking to Jacob Israelachvili, he explained the delays in getting the = 3rd edition to press and told me when it would be available. Within a = week of it coming off the presses, I had bought a copy from Amazon out = of my own pocket. The new edition is several hundred pages longer than = the previous copy and an electronic version would be useful to me. It is = a beautifully written masterpiece in my opinion. However, many = publishers are slow in their move into the electronic realm. This is = where the future lies.

My job ends here on June 30th, 2011, but I = still have responsibilities for writing up papers for a student. I will = not have access to online library facilities here because of local = University policy. Despite this, I would still be willing to buy a new = edition of your book to help with my calculations on my Linux box. I = would do this out of my own pocket if need be.

As I see it, one = of the main purposes of text books is to put all of the knowledge in a = certain area in one place for ease of reference. I think that this is = very valuable for those of us who do research and those who teach. = Putting together a new edition of your book would be recognized as a = valuable contribution by people in this scientific area, but rather than = be pessimistic about piracy, ask your publishers to make an electronic = copy available for sale at 50% of the price of the softcover. A = university could either buy a yearly site license for distribution to = students at a lower price, or the institution could host a copy which = could be read online, but not downloaded. There will always be people = who want to get something for nothing and who are willing to remove the = encryption on electronic media, the simplest solution is to make the = text available at a lower cost for academic use and make some money = rather than none. You should be talking to your publisher about this = policy, as it will help their bottom line and your standard of living in = your retirement!! So cheer up and realize that old dogs, like myself, = would rather sit on a sun lounger on my back porch reading your new = edition, than sitting at a computer screen in the lab or in my study! = David Mannock 

On Sat, Apr = 30, 2011 at 12:46 PM, Christopher Cramer cramer+/-umn.edu < ">owner-chemistry++ccl.net>= wrote:


Sent to CCL by: Christopher Cramer = [cramer-$-umn.edu]
My...

The least you can do if = you're going to steal the book, and post it online for piracy, is choose = a later printing -- then people won't have to refer to so many = errata.

Now I recall why I've been reluctant to devote the time = to a 3rd edition...

CJC

On Apr 30, 2011, at 12:30 PM, = Deepangi Pandit deepangi.pandita/gmail.com wrote:

>
> Sent to CCL = by: Deepangi Pandit [deepangi.pandit_-_gmail.com]
> Hi = Bhargav:
> You can refer "Essentials of Computational = Chemistry: Theories and
> Models" by Christopher J. = Cramer
>
> tational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christophe= r%20J.%20Cramer.pdf" = target=3D"_blank">http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20= of%20Computational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20= Christopher%20J.%20Cramer.pdf
>
> = ShortURL
>
> http://alturl.com/jks5j
>
> Also = please feel free to browse
>
> .pdf" = target=3D"_blank">http://static.msi.umn.edu/tutorial/chemistryphysics/Int= roCompChem.pdf
>
> I believe these are good starting = points and based on your interests
> you can explore the topic/s = further.
>
> Regards,
> = Deepa
>
>
>
> On Sat, Apr 30, 2011 at 6:20 AM, = Bhargav Trivedi
> bhargavatrivedi*|*gmail.com <owner-chemistry~!~ccl.net> = wrote:
>>
>> Sent to CCL by: "Bhargav =  Trivedi" [bhargavatrivedi[-]gmail.com]
>> Dear all,
>> I = would like to learn computational chemistry. Please tell me how can I = prepare for it.
>> I am an M Sc PhD with Physical chemistry = & an academician since last 16 years. I teach thermodynamics and = electrochemistry to under graduates.
>> Thanks a = lot:
>> Dr. Bhargav Trivedi,
>> Associate Professor of = Chemistry,
>> J & J College of science,
>> Nadiad, = Gujarat.
>> India>
>

--

Christopher J. = Cramer
Elmore H. Northey Professor
University of = Minnesota
Department of Chemistry
207 Pleasant St. = SE
Minneapolis, MN 55455-0431
--------------------------
Phone: =  (612) 624-0859 || FAX: =  (612) 626-7541
Mobile: = (952) 297-2575
email: =  cramer,+,umn.edu
jabber:  cramer,+,jabber.umn.edu
http://pollux.chem.umn.edu/~cramer
(website = includes information about the textbook "Essentials
  =  of Computational Chemistry:  Theories and Models, 2nd = Edition")



-=3D This is automatically added to each = message by the mailing script =3D-<br


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------=_NextPart_000_00A7_01CC0991.1AF84D50 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Nice try but unresponsive.  You can rationalize evil all you = want, but it is still evil.

 

Jim Kress

 

From:= = owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com ~ ccl.net] On = Behalf Of David A Mannock dmannock,ualberta.ca
Sent: = Monday, May 02, 2011 5:29 PM
To: Kress, Jim =
Subject: CCL: To begin with computational = chemistry

 

Jim, I know. I feel guilty every time a = take an egg from a chicken or go to a cut-price movie theatre. lol The = unfortunate reality is that in the third world piracy of software and = text books is commonplace and there is little that we can do to stop it. = In order to stop it and bring those countries into line, there have to = be electronic options put in place for teaching purposes. Once = qualified, many of those people will probably buy a hard copy to put on = their bookshelf if they continue in science. Personally, I smile when I = see someone copy a paragraph or two from one of my papers into their own = "original" work. In reality, since knowledge is power, and I = occasionally have to pay an advertizing fee to publish, I wonder if I = should not be getting a royalty payment everytime someone downloads or = photocopies my papers. Hmm! I wonder if I could afford a Lamborghini = just like my brothers after all? Dave

On Mon, May 2, 2011 at 11:48 AM, Jim Kress = ccl_nospam++kressworks.com <owner-chemistry:ccl.net> = wrote:

There is no justification for = theft.



Jim Kress



> From: = owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net
[mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net] On Behalf Of
David A Mannock = dmannock(-)ualberta.ca
Sent: Saturday, April 30, 2011 5:13 = PM
To: Kress, Jim
Subject: CCL: To begin with computational = chemistry



Chris, as a newbie to computational chemistry, = I try to use every resource
that I can get hold of. I have to admit = that I sometimes pirate electronic
copies to help me search texts = which are often long and complicated. A
recent point relevant to this = issue is Jacob Israelachvili's "Intermolecular
and surface = forces", 2nd Edn. As our lab copy disappeared into a black = hole
known as my colleagues basement, I found a pirated online copy = of this
essential text. I later bought a second-hand hard copy, while = awaiting the
appearance of the 3rd Edition, which was due to appear = in 2010, but came out
in 2011. I have read the 1991 2nd edition cover = to cover and have returned
to it in order to refresh my memory many = times. After talking to Jacob
Israelachvili, he explained the delays = in getting the 3rd edition to press
and told me when it would be = available. Within a week of it coming off the
presses, I had bought a = copy from Amazon out of my own pocket. The new
edition is several = hundred pages longer than the previous copy and an
electronic version = would be useful to me. It is a beautifully written
masterpiece in my = opinion. However, many publishers are slow in their move
into the = electronic realm. This is where the future lies.

My job ends here = on June 30th, 2011, but I still have responsibilities for
writing up = papers for a student. I will not have access to online = library
facilities here because of local University policy. Despite = this, I would
still be willing to buy a new edition of your book to = help with my
calculations on my Linux box. I would do this out of my = own pocket if need
be.

As I see it, one of the main purposes = of text books is to put all of the
knowledge in a certain area in one = place for ease of reference. I think that
this is very valuable for = those of us who do research and those who teach.
Putting together a = new edition of your book would be recognized as a
valuable = contribution by people in this scientific area, but rather than = be
pessimistic about piracy, ask your publishers to make an = electronic copy
available for sale at 50% of the price of the = softcover. A university could
either buy a yearly site license for = distribution to students at a lower
price, or the institution could = host a copy which could be read online, but
not downloaded. There = will always be people who want to get something for
nothing and who = are willing to remove the encryption on electronic media,
the = simplest solution is to make the text available at a lower cost = for
academic use and make some money rather than none. You should be = talking to
your publisher about this policy, as it will help their = bottom line and your
standard of living in your retirement!! So cheer = up and realize that old
dogs, like myself, would rather sit on a sun = lounger on my back porch
reading your new edition, than sitting at a = computer screen in the lab or in
my study! David Mannock

On = Sat, Apr 30, 2011 at 12:46 PM, Christopher Cramer cramer+/-umn.edu
<owner-chemistry++ccl.net> = wrote:


Sent to CCL by: Christopher Cramer [cramer-$-umn.edu]
My...

The least you can do if = you're going to steal the book, and post it online
for piracy, is = choose a later printing -- then people won't have to refer to
so many = errata.

Now I recall why I've been reluctant to devote the time = to a 3rd edition...

CJC

On Apr 30, 2011, at 12:30 PM, = Deepangi Pandit deepangi.pandita/gmail.com
wrote:

>
> Sent to = CCL by: Deepangi Pandit [deepangi.pandit_-_gmail.com]
> Hi = Bhargav:
> You can refer "Essentials of Computational = Chemistry: Theories and
> Models" by Christopher J. = Cramer
>
>
http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20= of%20Computational%20
Chemistry%20Theories%20and%20Models%202d%20Ed%20= -%20Christopher%20J.%20Crame
r.pdf

>
> = ShortURL
>
> http://alturl.com/jks5j
>
> Also = please feel free to browse
>
> http://static.msi.umn.edu/tutorial/chemistryphysics/Int= roCompChem.pdf
>
> I believe these are good starting = points and based on your interests
> you can explore the topic/s = further.
>
> Regards,
> = Deepa
>
>
>
> On Sat, Apr 30, 2011 at 6:20 AM, = Bhargav Trivedi
> bhargavatrivedi*|*gmail.com <owner-chemistry~!~ccl.net> = wrote:
>>
>> Sent to CCL by: "Bhargav =  Trivedi" [bhargavatrivedi[-]gmail.com]
>> Dear all,
>> I = would like to learn computational chemistry. Please tell me how can = I
prepare for it.
>> I am an M Sc PhD with Physical = chemistry & an academician since last 16
years. I teach = thermodynamics and electrochemistry to under graduates.
>> = Thanks a lot:
>> Dr. Bhargav Trivedi,
>> Associate = Professor of Chemistry,
>> J & J College of = science,
>> Nadiad, Gujarat.
>> = India>
>

--

Christopher J. Cramer
Elmore H. = Northey Professor
University of Minnesota
Department of = Chemistry
207 Pleasant St. SE
Minneapolis, MN = 55455-0431
--------------------------
Phone:  (612) 624-0859 = <tel:%28612%29%20624-0859>  || FAX:  (612) = 626-7541
<tel:%28612%29%20626-7541>
Mobile: (952) 297-2575 = <tel:%28952%29%20297-2575>
email:  cramer,+,umn.edu
jabber: =  cramer,+,jabber.umn.edu
http://pollux.chem.umn.edu/~cramer <http://pollux.chem.umn.edu/%7Ecramer>
(websit= e includes information about the textbook "Essentials
  of = Computational Chemistry:  Theories and Models, 2nd = Edition")<br


E-mail to subscribers: CHEMISTRY++ccl.net or use:E-mail to = administrators: CHEMISTRY-REQUEST++ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml<br------=3D= _NextPart_000_004A_01CC08CF.8DA82040
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</o:shapelayout></xml><![endif]--></head>= ;<body lang=3D3DEN-US link=3D3Dblue = =3D
vlink=3D3Dpurple><div class=3D3DWordSection1><p = class=3D3DMsoNormal><span = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","= sans-serif";color:#1F497=3D
D'>There is no justification for = theft.<o:p></o:p></span></p><p = =3D
class=3D3DMsoNormal><span = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","= sans-serif";color:#1F497=3D
D'><o:p>&nbsp;</o:p&g= t;</span></p><p class=3D3DMsoNormal><span = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","= sans-serif";color:#1F497=3D
D'>Jim = Kress<o:p></o:p></span></p><p = class=3D3DMsoNormal><span = =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri","= sans-serif";color:#1F497=3D
D'><o:p>&nbsp;</o:p&g= t;</span></p><div = =3D
style=3D3D'border:none;border-left:solid blue 1.5pt;padding:0in = 0in 0in =3D
4.0pt'><div><div = style=3D3D'border:none;border-top:solid #B5C4DF = =3D
1.0pt;padding:3.0pt 0in 0in 0in'><p = class=3D3DMsoNormal><b><span = =3D
style=3D3D'font-size:10.0pt;font-family:"Tahoma","s= ans-serif"'>From:</span>=3D
</b><span = style=3D3D'font-size:10.0pt;font-family:"Tahoma","sans-ser= if"'> = =3D
owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net =3D
[mailto:owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net] <b>On =3D
Behalf Of = </b>David A Mannock dmannock(-)ualberta.ca<br><b>Sent:</b> = =3D
Saturday, April 30, 2011 5:13 PM<br><b>To:</b> = Kress, Jim =3D
<br><b>Subject:</b> CCL: To begin = with computational = =3D
chemistry<o:p></o:p></span></p></div>= ;</div><p = =3D
class=3D3DMsoNormal><o:p>&nbsp;</o:p></p>= <p class=3D3DMsoNormal = =3D
style=3D3D'margin-bottom:12.0pt'>Chris, as a newbie to = computational =3D
chemistry, I try to use every resource that I can = get hold of. I have to =3D
admit that I sometimes pirate electronic = copies to help me search texts =3D
which are often long and = complicated. A recent point relevant to this =3D
issue is Jacob = Israelachvili's &quot;Intermolecular and surface = =3D
forces&quot;, 2nd Edn. As our lab copy disappeared into a = black hole =3D
known as my colleagues basement, I found a pirated = online copy of this =3D
essential text. I later bought a second-hand = hard copy, while awaiting =3D
the appearance of the 3rd Edition, = which was due to appear in 2010, but =3D
came out in 2011. I have = read the 1991 2nd edition cover to cover and =3D
have returned to it = in order to refresh my memory many times. After =3D
talking to Jacob = Israelachvili, he explained the delays in getting the =3D
3rd edition = to press and told me when it would be available. Within a =3D
week of = it coming off the presses, I had bought a copy from Amazon out =3D
of = my own pocket. The new edition is several hundred pages longer than = =3D
the previous copy and an electronic version would be useful to = me. It is =3D
a beautifully written masterpiece in my opinion. = However, many =3D
publishers are slow in their move into the = electronic realm. This is =3D
where the future = lies.<br><br>My job ends here on June 30th, 2011, but I = =3D
still have responsibilities for writing up papers for a student. = I will =3D
not have access to online library facilities here because = of local =3D
University policy. Despite this, I would still be = willing to buy a new =3D
edition of your book to help with my = calculations on my Linux box. I =3D
would do this out of my own = pocket if need be. <br><br>As I see it, one =3D
of the = main purposes of text books is to put all of the knowledge in a = =3D
certain area in one place for ease of reference. I think that = this is =3D
very valuable for those of us who do research and those = who teach. =3D
Putting together a new edition of your book would be = recognized as a =3D
valuable contribution by people in this = scientific area, but rather than =3D
be pessimistic about piracy, ask = your publishers to make an electronic =3D
copy available for sale at = 50% of the price of the softcover. A =3D
university could either buy = a yearly site license for distribution to =3D
students at a lower = price, or the institution could host a copy which =3D
could be read = online, but not downloaded. There will always be people =3D
who want = to get something for nothing and who are willing to remove the = =3D
encryption on electronic media, the simplest solution is to make = the =3D
text available at a lower cost for academic use and make some = money =3D
rather than none. You should be talking to your publisher = about this =3D
policy, as it will help their bottom line and your = standard of living in =3D
your retirement!! So cheer up and realize = that old dogs, like myself, =3D
would rather sit on a sun lounger on = my back porch reading your new =3D
edition, than sitting at a = computer screen in the lab or in my study! =3D
David = Mannock&nbsp; <o:p></o:p></p><div><p = class=3D3DMsoNormal>On Sat, Apr =3D
30, 2011 at 12:46 PM, = Christopher Cramer cramer+/-<a =3D
href=3D3D"http://umn.edu">umn.edu</a> = &lt;<a =3D
href=3D3D"mailto:owner-chemistry++ccl.net= ">owner-chemistry++ccl.net</a>&gt;=3D
 wrote:<o:p= ></o:p></p><p class=3D3DMsoNormal = =3D
style=3D3D'margin-bottom:12.0pt'><br>Sent to CCL by: = Christopher Cramer =3D
[cramer-$-<a href=3D3D"http://umn.edu" = =3D
target=3D3D"_blank">umn.edu</a>]<br>My...<br><br&g= t;The least you can do if =3D
you're going to steal the book, and = post it online for piracy, is choose =3D
a later printing -- then = people won't have to refer to so many = =3D
errata.<br><br>Now I recall why I've been reluctant = to devote the time =3D
to a 3rd = edition...<br><br>CJC<br><br>On Apr 30, 2011, at = 12:30 PM, =3D
Deepangi Pandit deepangi.pandita/<a = href=3D3D"http://gmail.com" = =3D
target=3D3D"_blank">gmail.com</a> = wrote:<br><br>&gt;<br>&gt; Sent to CCL = =3D
by: Deepangi Pandit [<a href=3D3D"http://deepangi.pandit_-_gmail.com" = =3D
target=3D3D"_blank">deepangi.pandit_-_gmail.com</a>]<br>&am= p;gt; Hi =3D
Bhargav:<br>&gt; You can refer = &quot;Essentials of Computational =3D
Chemistry: Theories = and<br>&gt; Models&quot; by Christopher J. = =3D
Cramer<br>&gt;<br>&gt; <a = =3D
href=3D3D"http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20= of%20Compu=3D
tational%20Chemistry%20Theories%20and%20Models%202d%20Ed= %20-%20Christophe=3D

r%20J.%20Cramer.pdf" = =3D
target=3D3D"_blank">http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20= =3D
of%20Computational%20Chemistry%20Theories%20and%20Models%202d%20Ed= %20-%20=3D

Christopher%20J.%20Cramer.pdf</a><br>&g= t;<br>&gt; =3D
ShortURL<br>&gt;<br>&gt; = <a href=3D3D"http://alturl.com/jks5j" = =3D
target=3D3D"_blank">http://alturl.com/jks5j</a><br>&gt;= <br>&gt; Also =3D
please feel free to = browse<br>&gt;<br>&gt; <a = =3D
href=3D3D"http://static.msi.umn.edu/tutorial/chemistryphysics/Int= roCompChem=3D
.pdf
" = =3D
target=3D3D"_blank">http://static.msi.umn.edu/tutorial/chemistryphysics/Int= =3D
roCompChem.pdf
</a><br>&gt;<br>&gt; = I believe these are good starting =3D
points and based on your = interests<br>&gt; you can explore the topic/s = =3D
further.<br>&gt;<br>&gt; = Regards,<br>&gt; = =3D
Deepa<br>&gt;<br>&gt;<br>&gt;<br&= gt;&gt; On Sat, Apr 30, 2011 at 6:20 AM, =3D
Bhargav = Trivedi<br>&gt; bhargavatrivedi*|*<a href=3D3D"http://gmail.com" = =3D
target=3D3D"_blank">gmail.com</a> = &lt;owner-chemistry~!~<a =3D
href=3D3D"http://ccl.net" = target=3D3D"_blank">ccl.net</a>&gt; = =3D
wrote:<br>&gt;&gt;<br>&gt;&gt; Sent = to CCL by: &quot;Bhargav =3D
&nbsp;Trivedi&quot; = [bhargavatrivedi[-]<a href=3D3D"http://gmail.com" = =3D
target=3D3D"_blank">gmail.com</a>]<br>&gt;&gt; = Dear all,<br>&gt;&gt; I =3D
would like to learn = computational chemistry. Please tell me how can I =3D
prepare for = it.<br>&gt;&gt; I am an M Sc PhD with Physical chemistry = =3D
&amp; an academician since last 16 years. I teach = thermodynamics and =3D
electrochemistry to under = graduates.<br>&gt;&gt; Thanks a = =3D
lot:<br>&gt;&gt; Dr. Bhargav = Trivedi,<br>&gt;&gt; Associate Professor of = =3D
Chemistry,<br>&gt;&gt; J &amp; J College of = science,<br>&gt;&gt; Nadiad, = =3D
Gujarat.<br>&gt;&gt; = India&gt;<br>&gt;<br><br>--<br><br>= Christopher J. =3D
Cramer<br>Elmore H. Northey = Professor<br>University of =3D
Minnesota<br>Department of = Chemistry<br>207 Pleasant St. =3D
SE<br>Minneapolis, MN = 55455-0431<br>--------------------------<br>Phone: = =3D
&nbsp;<a = href=3D3D"tel:%28612%29%20624-0859">(612) 624-0859</a> || FAX: = =3D
&nbsp;<a = href=3D3D"tel:%28612%29%20626-7541">(612) = 626-7541</a><br>Mobile: =3D
<a = href=3D3D"tel:%28952%29%20297-2575">(952) = 297-2575</a><br>email: =3D
&nbsp;cramer,+,<a = href=3D3D"http://umn.edu" = =3D
target=3D3D"_blank">umn.edu</a><br>jabber: = &nbsp;cramer,+,<a =3D
href=3D3D"http://jabber.umn.edu" = =3D
target=3D3D"_blank">jabber.umn.edu</a><br><a = =3D
href=3D3D"http://pollux.chem.umn.edu/%7Ecramer" = =3D
target=3D3D"_blank">http://pollux.chem.umn.edu/~cramer</a><br&= gt;(website =3D
includes information about the textbook = &quot;Essentials<br>&nbsp; =3D
&nbsp;of = Computational Chemistry: &nbsp;Theories and Models, 2nd = =3D
Edition&quot;)<br><br><br><br>-=3D3D = This is automatically added to each =3D
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------=_NextPart_000_00A7_01CC0991.1AF84D50-- From owner-chemistry@ccl.net Tue May 3 18:55:01 2011 From: "David A Mannock dmannock^-^ualberta.ca" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44522-110503144508-13714-kUVK9JsSt7gUrbvj1Qs8pg . server.ccl.net> X-Original-From: David A Mannock Content-Type: multipart/alternative; boundary=20cf307f395e3a78b704a26389cd Date: Tue, 3 May 2011 12:44:54 -0600 MIME-Version: 1.0 Sent to CCL by: David A Mannock [dmannock/a\ualberta.ca] --20cf307f395e3a78b704a26389cd Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Mauricio, I understand your viewpoint and the piracy issue. It was not my intention to completely trivialize the issue. I stand by what I said, that for some countries, the universities do not have enough money for teaching and students cannot afford text books and software. I seem to recall about = 5 years ago, there were issues with Indian and Chinese publishers reproducing textbooks for students at a tenth of the price that we pay. Yes, libraries have books, but not 300 copies of each title. The same could be said for software in some countries, although not in Canada or Argentina. Also, many areas of science do not have a business opportunity available to them to raise funds to buy supplies. Academics producing books and software have that opportunity and consider it as part of their profession and protect those rights. Yet many do not share the revenue with the academic intitutio= n where they are employed. I work in a biphysics lab that does a lot of chemical synthesis, any outside consulting that we do is supposed to be negotiated through a local university office so that the university can get its cut for providing us with space and library facilities. A book or software should be covered by the same rules unless it did not utilize any of those facilities in my opinion. If the issue really is piracy, then the academic institution is better equipped to chase people and other institutions who pirate books or software than the author of the product. S= o as you can see, I agree that theft is an issue that needs to be dealt with, but the authors are not able to follow up the issue in law, so I think that it is better to have a university partner in business that can protect thos= e rights. Finally, as a related side issue here, I would like to ask another question= . Some scientific labs produce patentable work/products. How many of those patents are licensed to companies to generate local jobs? Here is Canada, many chemical and pharmaceutical companies are either small spin-offs with no cash, or satellites of multinational companies who use the technology elsewhere. Thus, Canadian patents may generate money for the university and a few inventors, but not generate any local jobs. what are other peoples experience with these situations? Dave On Tue, May 3, 2011 at 10:20 AM, Mauricio Federico Erben erben.:. quimica.unlp.edu.ar wrote: > Dave, I have some doubts regarding the terms you present the problem, > especially about the role of the =96assumed- third world piracy. > > As far as I know -for example in Argentina- the science bureau pays for t= he > access to journals from several "first world" editorials, and the cost is > not inexpensive, actually. Indeed, in relative terms, the access to the > information is a quite elevate amount of our modest science budgets. The > same apply for the computer programs and books available in our > universities. > > The property of the knowledge, including copyright and other topics, is a > very interesting issue to be discussed, but the =93unfortunate reality in= the > third world=94, -even when only science is concerning- is beyond piracy= =85 > please don=92t trivialize the question. > > Best regard, > > Mauricio. > > > > > > > > ----- Original Message ----- > *From:* David A Mannock dmannock,ualberta.ca > *To:* Erben, Mauricio Federico > *Sent:* Monday, May 02, 2011 6:28 PM > *Subject:* CCL: To begin with computational chemistry > > Jim, I know. I feel guilty every time a take an egg > from a chicken or g= o > to a cut-price movie theatre. lol The unfortunate reality is that in the > third world piracy of software and text books is commonplace and there is > little that we can do to stop it. In order to stop it and bring those > countries into line, there have to be electronic options put in place for > teaching purposes. Once qualified, many of those people will probably buy= a > hard copy to put on their bookshelf if they continue in science. Personal= ly, > I smile when I see someone copy a paragraph or two from one of my papers > into their own "original" work. In reality, since knowledge is power, and= I > occasionally have to pay an advertizing fee to publish, I wonder if I sho= uld > not be getting a royalty payment everytime someone downloads or photocopi= es > my papers. Hmm! I wonder if I could afford a Lamborghini just like my > brothers after all? Dave > > On Mon, May 2, 2011 at 11:48 AM, Jim Kress ccl_nospam++kressworks.com < > owner-chemistry:ccl.net> wrote: > >> There is no justification for theft. >> >> >> >> Jim Kress >> >> >> >> > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net >> [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net] On Beh= alf >> Of >> David A Mannock dmannock(-)ualberta.ca >> Sent: Saturday, April 30, 2011 5:13 PM >> To: Kress, Jim >> Subject: CCL: To begin with computational chemistry >> >> >> >> Chris, as a newbie to computational chemistry, I try to use every resour= ce >> that I can get hold of. I have to admit that I sometimes pirate electron= ic >> copies to help me search texts which are often long and complicated. A >> recent point relevant to this issue is Jacob Israelachvili's >> "Intermolecular >> and surface forces", 2nd Edn. As our lab copy disappeared into a black >> hole >> known as my colleagues basement, I found a pirated online copy of this >> essential text. I later bought a second-hand hard copy, while awaiting t= he >> appearance of the 3rd Edition, which was due to appear in 2010, but came >> out >> in 2011. I have read the 1991 2nd edition cover to cover and have return= ed >> to it in order to refresh my memory many times. After talking to Jacob >> Israelachvili, he explained the delays in getting the 3rd edition to pre= ss >> and told me when it would be available. Within a week of it coming off t= he >> presses, I had bought a copy from Amazon out of my own pocket. The new >> edition is several hundred pages longer than the previous copy and an >> electronic version would be useful to me. It is a beautifully written >> masterpiece in my opinion. However, many publishers are slow in their mo= ve >> into the electronic realm. This is where the future lies. >> >> My job ends here on June 30th, 2011, but I still have responsibilities f= or >> writing up papers for a student. I will not have access to online librar= y >> facilities here because of local University policy. Despite this, I woul= d >> still be willing to buy a new edition of your book to help with my >> calculations on my Linux box. I would do this out of my own pocket if ne= ed >> be. >> >> As I see it, one of the main purposes of text books is to put all of the >> knowledge in a certain area in one place for ease of reference. I think >> that >> this is very valuable for those of us who do research and those who teac= h. >> Putting together a new edition of your book would be recognized as a >> valuable contribution by people in this scientific area, but rather than >> be >> pessimistic about piracy, ask your publishers to make an electronic copy >> available for sale at 50% of the price of the softcover. A university >> could >> either buy a yearly site license for distribution to students at a lower >> price, or the institution could host a copy which could be read online, >> but >> not downloaded. There will always be people who want to get something fo= r >> nothing and who are willing to remove the encryption on electronic media= , >> the simplest solution is to make the text available at a lower cost for >> academic use and make some money rather than none. You should be talking >> to >> your publisher about this policy, as it will help their bottom line and >> your >> standard of living in your retirement!! So cheer up and realize that old >> dogs, like myself, would rather sit on a sun lounger on my back porch >> reading your new edition, than sitting at a computer screen in the lab o= r >> in >> my study! David Mannock >> >> On Sat, Apr 30, 2011 at 12:46 PM, Christopher Cramer cramer+/-umn.edu >> wrote: >> >> >> Sent to CCL by: Christopher Cramer [cramer-$-umn.edu] >> My... >> >> The least you can do if you're going to steal the book, and post it onli= ne >> for piracy, is choose a later printing -- then people won't have to refe= r >> to >> so many errata. >> >> Now I recall why I've been reluctant to devote the time to a 3rd >> edition... >> >> CJC >> >> On Apr 30, 2011, at 12:30 PM, Deepangi Pandit deepangi.pandita/gmail.com >> wrote: >> >> > >> > Sent to CCL by: Deepangi Pandit [deepangi.pandit_-_gmail.com] >> > Hi Bhargav: >> > You can refer "Essentials of Computational Chemistry: Theories and >> > Models" by Christopher J. Cramer >> > >> > >> >> http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20of%20Computationa= l%20 >> >> Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christopher%20J.%20C= rame >> r.pdf >> > >> > ShortURL >> > >> > http://alturl.com/jks5j >> > >> > Also please feel free to browse >> > >> > http://static.msi.umn.edu/tutorial/chemistryphysics/IntroCompChem.pdf >> > >> > I believe these are good starting points and based on your interests >> > you can explore the topic/s further. >> > >> > Regards, >> > Deepa >> > >> > >> > >> > On Sat, Apr 30, 2011 at 6:20 AM, Bhargav Trivedi >> > bhargavatrivedi*|*gmail.com wrote: >> >> >> >> Sent to CCL by: "Bhargav Trivedi" [bhargavatrivedi[-]gmail.com] >> >> Dear all, >> >> I would like to learn computational chemistry. Please tell me how can= I >> prepare for it. >> >> I am an M Sc PhD with Physical chemistry & an academician since last = 16 >> years. I teach thermodynamics and electrochemistry to under graduates. >> >> Thanks a lot: >> >> Dr. Bhargav Trivedi, >> >> Associate Professor of Chemistry, >> >> J & J College of science, >> >> Nadiad, Gujarat. >> >> India> >> > >> >> -- >> >> Christopher J. Cramer >> Elmore H. Northey Professor >> University of Minnesota >> Department of Chemistry >> 207 Pleasant St. SE >> Minneapolis, MN 55455-0431 >> -------------------------- >> Phone: (612) 624-0859 || FAX: (612) >> 626-7541 <%28612%29%20626-7541> >> >> Mobile: (952) 297-2575 >> email: cramer,+,umn.edu >> jabber: cramer,+,jabber.umn.edu >> http://pollux.chem.umn.edu/~cramer >> (website includes information about the textbook "Essentials >> of Computational Chemistry: Theories and Models, 2nd Edition")
> >> >> E-mail to subscribers: CHEMISTRY++ccl.net or use:E-mail to >> administrators: CHEMISTRY-REQUEST++ccl.net or usehttp:// >> www.ccl.net/chemistry/sub_unsub.shtml >> > Content-Type: text/html; >> charset=3D"us-ascii" >> Content-Transfer-Encoding: quoted-printable >> >> > xmlns:o=3D3D"urn:schemas-microsoft-com:office:office" =3D >> xmlns:w=3D3D"urn:schemas-microsoft-com:office:word" =3D >> xmlns:m=3D3D"http://schemas.microsoft.com/office/2004/12/omml" =3D >> xmlns=3D3D"http://www.w3.org/TR/REC-html40">> http-equiv=3D3DContent-Type content=3D3D"text/html; =3D >> charset=3D3Dus-ascii">> (filtered medium)">> vlink=3D3Dpurple>

> style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F= 497=3D >> D'>There is no justification for theft.

> class=3D3DMsoNormal>> style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F= 497=3D >> D'> 

> style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F= 497=3D >> D'>Jim Kress

> style=3D3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F= 497=3D >> D'> 

> style=3D3D'border:none;border-left:solid blue 1.5pt;padding:0in 0in 0in = =3D >> 4.0pt'>
> 1.0pt;padding:3.0pt 0in 0in 0in'>

> style=3D3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>> >> From:=3D >> =3D >> owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net =3D >> [mailto:owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net] On =3D >> Behalf Of David A Mannock dmannock(-)ualberta.ca
Sent: =3D >> Saturday, April 30, 2011 5:13 PM
To: Kress, Jim =3D >>
Subject: CCL: To begin with computational =3D >> chemistry

> class=3D3DMsoNormal> 

> style=3D3D'margin-bottom:12.0pt'>Chris, as a newbie to computational =3D >> chemistry, I try to use every resource that I can get hold of. I have to= =3D >> admit that I sometimes pirate electronic copies to help me search texts = =3D >> which are often long and complicated. A recent point relevant to this = =3D >> issue is Jacob Israelachvili's "Intermolecular and surface =3D >> forces", 2nd Edn. As our lab copy disappeared into a black hole =3D >> known as my colleagues basement, I found a pirated online copy of this = =3D >> essential text. I later bought a second-hand hard copy, while awaiting = =3D >> the appearance of the 3rd Edition, which was due to appear in 2010, but = =3D >> came out in 2011. I have read the 1991 2nd edition cover to cover and = =3D >> have returned to it in order to refresh my memory many times. After =3D >> talking to Jacob Israelachvili, he explained the delays in getting the = =3D >> 3rd edition to press and told me when it would be available. Within a = =3D >> week of it coming off the presses, I had bought a copy from Amazon out = =3D >> of my own pocket. The new edition is several hundred pages longer than = =3D >> the previous copy and an electronic version would be useful to me. It is= =3D >> a beautifully written masterpiece in my opinion. However, many =3D >> publishers are slow in their move into the electronic realm. This is =3D >> where the future lies.

My job ends here on June 30th, 2011, but I= =3D >> still have responsibilities for writing up papers for a student. I will = =3D >> not have access to online library facilities here because of local =3D >> University policy. Despite this, I would still be willing to buy a new = =3D >> edition of your book to help with my calculations on my Linux box. I =3D >> would do this out of my own pocket if need be.

As I see it, one = =3D >> of the main purposes of text books is to put all of the knowledge in a = =3D >> certain area in one place for ease of reference. I think that this is = =3D >> very valuable for those of us who do research and those who teach. =3D >> Putting together a new edition of your book would be recognized as a =3D >> valuable contribution by people in this scientific area, but rather than= =3D >> be pessimistic about piracy, ask your publishers to make an electronic = =3D >> copy available for sale at 50% of the price of the softcover. A =3D >> university could either buy a yearly site license for distribution to = =3D >> students at a lower price, or the institution could host a copy which = =3D >> could be read online, but not downloaded. There will always be people = =3D >> who want to get something for nothing and who are willing to remove the = =3D >> encryption on electronic media, the simplest solution is to make the =3D >> text available at a lower cost for academic use and make some money =3D >> rather than none. You should be talking to your publisher about this =3D >> policy, as it will help their bottom line and your standard of living in= =3D >> your retirement!! So cheer up and realize that old dogs, like myself, = =3D >> would rather sit on a sun lounger on my back porch reading your new =3D >> edition, than sitting at a computer screen in the lab or in my study! = =3D >> David Mannock 

On Sat, A= pr =3D >> 30, 2011 at 12:46 PM, Christopher Cramer cramer+/-> href=3D3D"http://umn.edu">umn.edu <> href=3D3D"mailto:owner-chemistry++ccl.net">owner-chemistry++ccl.net >> >=3D >> wrote:

> style=3D3D'margin-bottom:12.0pt'>
Sent to CCL by: Christopher Cramer = =3D >> [cramer-$-> target=3D3D"_blank">umn.edu]
My...

The least you can do if= =3D >> you're going to steal the book, and post it online for piracy, is choose= =3D >> a later printing -- then people won't have to refer to so many =3D >> errata.

Now I recall why I've been reluctant to devote the time = =3D >> to a 3rd edition...

CJC

On Apr 30, 2011, at 12:30 PM, =3D >> Deepangi Pandit deepangi.pandita/> target=3D3D"_blank">gmail.com wrote:

>
> Sent to CCL= =3D >> by: Deepangi Pandit [> target=3D3D"_blank">deepangi.pandit_-_gmail.com]
> Hi =3D >> Bhargav:
> You can refer "Essentials of Computational =3D >> Chemistry: Theories and
> Models" by Christopher J. =3D >> Cramer
>
> > href=3D3D" >> http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20of%20Compu=3D >> tational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christoph= e=3D >> r%20J.%20Cramer.pdf" =3D >> target=3D3D"_blank"> >> http://kimia.unnes.ac.id/kasmui/textbooks/Essentials%20=3D >> of%20Computational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%2= 0=3D >> Christopher%20J.%20Cramer.pdf
>
> =3D >> ShortURL
>
> > target=3D3D"_blank">http://alturl.com/jks5j
>
> Also =3D >> please feel free to browse
>
> > href=3D3D" >> http://static.msi.umn.edu/tutorial/chemistryphysics/IntroCompChem=3D >> .pdf" >> =3D >> target=3D3D"_blank"> >> http://static.msi.umn.edu/tutorial/chemistryphysics/Int=3D >> roCompChem.pdf
>
> >> I believe these are good starting =3D >> points and based on your interests
> you can explore the topic/s = =3D >> further.
>
> Regards,
> =3D >> Deepa
>
>
>
> On Sat, Apr 30, 2011 at 6:20 AM, = =3D >> Bhargav Trivedi
> bhargavatrivedi*|*> target=3D3D"_blank">gmail.com <owner-chemistry~!~> href=3D3D"http://ccl.net" target=3D3D"_blank">ccl.net> =3D >> wrote:
>>
>> Sent to CCL by: "Bhargav =3D >>  Trivedi" [bhargavatrivedi[-]> target=3D3D"_blank">gmail.com]
>> Dear all,
>> I = =3D >> would like to learn computational chemistry. Please tell me how can I = =3D >> prepare for it.
>> I am an M Sc PhD with Physical chemistry =3D >> & an academician since last 16 years. I teach thermodynamics and =3D >> electrochemistry to under graduates.
>> Thanks a =3D >> lot:
>> Dr. Bhargav Trivedi,
>> Associate Professor of= =3D >> Chemistry,
>> J & J College of science,
>> Nadiad,= =3D >> Gujarat.
>> India>
>

--

Christopher J. = =3D >> Cramer
Elmore H. Northey Professor
University of =3D >> Minnesota
Department of Chemistry
207 Pleasant St. =3D >> SE
Minneapolis, MN 55455-0431
--------------------------
Phone:= =3D >>  (612) 624-0859<%28612%29%20= 624-0859> >> || FAX: =3D >>  (612) 626-7541
Mobil= e: >> =3D >> (952) 297-2575<%28952%29%20297-25= 75>
email: >> =3D >>  cramer,+,> target=3D3D"_blank">umn.edu
jabber:  cramer,+,> href=3D3D"http://jabber.umn.edu" =3D >> target=3D3D"_blank">jabber.umn.edu
> href=3D3D"http://pollux.chem.umn.edu/%7Ecramer" =3D >> target=3D3D"_blank">http://pollux.chem.umn.edu/~cramer
(website = =3D >> includes information about the textbook "Essentials
  =3D >>  of Computational Chemistry:  Theories and Models, 2nd =3D >> Edition")



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> > > --20cf307f395e3a78b704a26389cd Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Mauricio, I understand your viewpoint and the piracy issue. It was not my i= ntention to completely trivialize the issue. I stand by what I said, that f= or some countries, the universities do not have enough money for teaching a= nd students cannot afford text books and software. I seem to recall about 5= years ago, there were issues with Indian and=20 Chinese publishers reproducing textbooks for students at a tenth of the=20 price that we pay. Yes, libraries have books, but not 300 copies of each ti= tle. The same could be said for software in some countries, although not in= Canada or Argentina. Also, many areas of science do not have a business op= portunity available to them to raise funds to buy supplies. Academics produ= cing books and software have that opportunity and consider it as part of th= eir profession and protect those rights. Yet many do not share the revenue = with the academic intitution where they are employed. I work in a biphysics= lab that does a lot of chemical synthesis, any outside consulting that we = do is supposed to be negotiated through a local university office so that t= he university can get its cut for providing us with space and library facil= ities. A book or software should be covered by the same rules unless it did= not utilize any of those facilities in my opinion. If the issue really is = piracy, then the academic institution is better equipped to chase people an= d other institutions who pirate books or software than the author of the pr= oduct. So as you can see, I agree that theft is an issue that needs to be d= ealt with, but the authors are not able to follow up the issue in law, so I= think that it is better to have a university partner in business that can = protect those rights.

Finally, as a related side issue here, I would like to ask another ques= tion. Some scientific labs produce patentable work/products. How many of th= ose patents are licensed to companies to generate local jobs? Here is Canad= a, many chemical and pharmaceutical companies are either small spin-offs wi= th no cash, or satellites of multinational companies who use the technology= elsewhere. Thus, Canadian patents may generate money for the university an= d a few inventors, but not generate any local jobs. what are other peoples = experience with these situations? Dave

On Tue, May 3, 2011 at 10:20 AM, Mauricio Fe= derico Erben erben.:.quimica.unlp.ed= u.ar <o= wner-chemistry-#-ccl.net> wrote:

= Dave, I have some doubts regarding the terms=20 you present the problem, especially about the role of the =96assumed- third= world=20 piracy.

= As far as I know -for example in=20 Argentina- the science bureau pays=20 for the access to journals from several "first world" editorials,= and the cost=20 is not inexpensive, actually. Indeed, in relative terms, the access to the= =20 information is a quite elevate amount of=A0our modest science budgets. The= =20 same apply for the computer programs and books available in our=20 universities.

= The property of the knowledge, including=20 copyright and other topics, is a very interesting issue to be discussed, bu= t the=20 =93unfortunate reality in the third world=94, -even when only science is co= ncerning-=20 is beyond piracy=85 please don=92t trivialize the question.

= Best regard,

= Mauricio.

= =A0

= =A0

= =A0

----- Original Message -----
Sent: Monday, May 02, 2011 6:28 P= M
Subject: CCL: To begin with compu= tational=20 chemistry

Jim, I know. I feel guilty every time a take an egg > f= rom a=20 chicken or go to a cut-price movie theatre. lol The unfortunate reality i= s=20 that in the third world piracy of software and text books is commonplace = and=20 there is little that we can do to stop it. In order to stop it and bring = those=20 countries into line, there have to be electronic options put in place for= =20 teaching purposes. Once qualified, many of those people will probably buy= a=20 hard copy to put on their bookshelf if they continue in science. Personal= ly, I=20 smile when I see someone copy a paragraph or two from one of my papers in= to=20 their own "original" work. In reality, since knowledge is power= , and I=20 occasionally have to pay an advertizing fee to publish, I wonder if I sho= uld=20 not be getting a royalty payment everytime someone downloads or photocopi= es my=20 papers. Hmm! I wonder if I could afford a Lamborghini just like my brothe= rs=20 after all? Dave

On Mon, May 2, 2011 at 11:48 AM, Jim Kress=20 ccl_nospam++kresswork= s.com <owner-chemistry:ccl.net>=20 wrote:
There=20 is no justification for theft.



Jim Kress



= >=20 From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net
[mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com]_[ccl.net] On Behalf Of
David A=20 Mannock dmannock(-)ual= berta.ca
Sent: Saturday, April 30, 2011 5:13=20 PM
To: Kress, Jim
Subject: CCL: To begin with computational=20 chemistry



Chris, as a newbie to computational chemistry,= I=20 try to use every resource
that I can get hold of. I have to admit th= at I=20 sometimes pirate electronic
copies to help me search texts which are= =20 often long and complicated. A
recent point relevant to this issue is= =20 Jacob Israelachvili's "Intermolecular
and surface forces&qu= ot;, 2nd Edn. As=20 our lab copy disappeared into a black hole
known as my colleagues=20 basement, I found a pirated online copy of this
essential text. I la= ter=20 bought a second-hand hard copy, while awaiting the
appearance of the= 3rd=20 Edition, which was due to appear in 2010, but came out
in 2011. I ha= ve=20 read the 1991 2nd edition cover to cover and have returned
to it in = order=20 to refresh my memory many times. After talking to Jacob
Israelachvil= i, he=20 explained the delays in getting the 3rd edition to press
and told me= when=20 it would be available. Within a week of it coming off the
presses, I= had=20 bought a copy from Amazon out of my own pocket. The new
edition is= =20 several hundred pages longer than the previous copy and an
electroni= c=20 version would be useful to me. It is a beautifully written
masterpie= ce in=20 my opinion. However, many publishers are slow in their move
into the= =20 electronic realm. This is where the future lies.

My job ends her= e on=20 June 30th, 2011, but I still have responsibilities for
writing up pa= pers=20 for a student. I will not have access to online library
facilities h= ere=20 because of local University policy. Despite this, I would
still be= =20 willing to buy a new edition of your book to help with my
calculatio= ns on=20 my Linux box. I would do this out of my own pocket if need
be.
As=20 I see it, one of the main purposes of text books is to put all of=20 the
knowledge in a certain area in one place for ease of reference. = I=20 think that
this is very valuable for those of us who do research and= =20 those who teach.
Putting together a new edition of your book would b= e=20 recognized as a
valuable contribution by people in this scientific a= rea,=20 but rather than be
pessimistic about piracy, ask your publishers to = make=20 an electronic copy
available for sale at 50% of the price of the=20 softcover. A university could
either buy a yearly site license for= =20 distribution to students at a lower
price, or the institution could = host=20 a copy which could be read online, but
not downloaded. There will al= ways=20 be people who want to get something for
nothing and who are willing = to=20 remove the encryption on electronic media,
the simplest solution is = to=20 make the text available at a lower cost for
academic use and make so= me=20 money rather than none. You should be talking to
your publisher abou= t=20 this policy, as it will help their bottom line and your
standard of= =20 living in your retirement!! So cheer up and realize that old
dogs, l= ike=20 myself, would rather sit on a sun lounger on my back porch
reading y= our=20 new edition, than sitting at a computer screen in the lab or in
my s= tudy!=20 David Mannock

On Sat, Apr 30, 2011 at 12:46 PM, Christopher Cram= er=20 cramer+/-umn.edu
&l= t;owner-chemistry++ccl.net= > wrote:


Sent to CCL by: Christopher=20 Cramer [cramer-$-umn.edu]
My...

The least you can do if you're=20 going to steal the book, and post it online
for piracy, is choose a = later=20 printing -- then people won't have to refer to
so many errata.
Now=20 I recall why I've been reluctant to devote the time to a 3rd=20 edition...

CJC

On Apr 30, 2011, at 12:30 PM, Deepangi Pan= dit=20 deepangi.pandita/
gmail.c= om
wrote:

>
> Sent to CCL by:=20 Deepangi Pandit [deepangi.pandit_-_gmail.com]
> Hi Bhargav:
>=20 You can refer "Essentials of Computational Chemistry: Theories and=
>=20 Models" by Christopher J. Cramer
>
>
http://kimia.unnes.ac.id/kasmui/textbooks/Ess= entials%20of%20Computational%20
Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christopher%20J.%20Cram= e
r.pdf

>
>=20 ShortURL
>
> http://alturl.com/jks5j
>
> Also please feel=20 free to browse
>
> http://static.m= si.umn.edu/tutorial/chemistryphysics/IntroCompChem.pdf
>
>= =20 I believe these are good starting points and based on your interests>=20 you can explore the topic/s further.
>
> Regards,
>= =20 Deepa
>
>
>
> On Sat, Apr 30, 2011 at 6:20 AM,= =20 Bhargav Trivedi
> bhargavatrivedi*|*gmail.com <owner-chemistry~!~ccl.net> wrote:
>>
>> Sent= to CCL by:=20 "Bhargav =A0Trivedi" [bhargavatrivedi[-]gmail.com]
>> Dear all,
>> = I would like=20 to learn computational chemistry. Please tell me how can I
prepare f= or=20 it.
>> I am an M Sc PhD with Physical chemistry & an=20 academician since last 16
years. I teach thermodynamics and=20 electrochemistry to under graduates.
>> Thanks a lot:
>&= gt;=20 Dr. Bhargav Trivedi,
>> Associate Professor of=20 Chemistry,
>> J & J College of science,
>> Nadiad= ,=20 Gujarat.
>> India>
>

--

Christopher J.= =20 Cramer
Elmore H. Northey Professor
University of=20 Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapo= lis,=20 MN 55455-0431
--------------------------
Phone: =A0(612) 624-0= 859=20 <tel:%28612%29%20624-0859> =A0|| FAX: =A0(612)=20 626-7541
<tel:%28612%29%20626-7541>
Mobile: (952) 29= 7-2575=20 <tel:%28952%29%20297-2575>
email: =A0cramer,+,umn.edu
jabber: =A0cramer,+,jabber.umn.edu
http://pollux.chem.u= mn.edu/~cramer <http://pollux.chem.umn.edu/%7Ecramer>
(website=20 includes information about the textbook "Essentials
=A0 of=20 Computational Chemistry: =A0Theories and Models, 2nd=20 Edition")<br


E-mail to subscribers: CHEMISTRY++ccl.net or use:E-mail to=20 administrators: CHEMISTRY-REQUEST++ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml= <br------=3D_NextPart_000_004A_01CC08CF.8DA82040
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</o:shapelayout></xml><![endif]--></head&= gt;<body=20 lang=3D3DEN-US link=3D3Dblue =3D
vlink=3D3Dpurple><div=20 class=3D3DWordSection1><p class=3D3DMsoNormal><span=20 =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri",= "sans-serif";color:#1F497=3D
D'>There=20 is no justification for=20 theft.<o:p></o:p></span></p><p=20 =3D
class=3D3DMsoNormal><span=20 =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri",= "sans-serif";color:#1F497=3D
D'><o:p>&nbsp;&l= t;/o:p></span></p><p=20 class=3D3DMsoNormal><span=20 =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri",= "sans-serif";color:#1F497=3D
D'>Jim=20 Kress<o:p></o:p></span></p><p=20 class=3D3DMsoNormal><span=20 =3D
style=3D3D'font-size:11.0pt;font-family:"Calibri",= "sans-serif";color:#1F497=3D
D'><o:p>&nbsp;&l= t;/o:p></span></p><div=20 =3D
style=3D3D'border:none;border-left:solid blue 1.5pt;padding:= 0in 0in 0in=20 =3D
4.0pt'><div><div style=3D3D'border:none;bord= er-top:solid=20 #B5C4DF =3D
1.0pt;padding:3.0pt 0in 0in 0in'><p=20 class=3D3DMsoNormal><b><span=20 =3D
style=3D3D'font-size:10.0pt;font-family:"Tahoma",&= quot;sans-serif"'>> From:</span>=3D
</b><s= pan=20 style=3D3D'font-size:10.0pt;font-family:"Tahoma","sa= ns-serif"'>=20 =3D
owner-chemistry+ccl_nospam=3D3D=3D3Dkressworks.com]_[ccl.net =3D
[mailto:owner-chemistry+ccl_nos= pam=3D3D=3D3Dkressworks.com]_[ccl.net] <b>On =3D
Behalf Of=20 </b>David A Mannock dmannock(-)ualberta.ca<br><b>Sent:</b>=20 =3D
Saturday, April 30, 2011 5:13 PM<br><b>To:</b>= Kress,=20 Jim =3D
<br><b>Subject:</b> CCL: To begin with=20 computational=20 =3D
chemistry<o:p></o:p></span></p></div&= gt;</div><p=20 =3D
class=3D3DMsoNormal><o:p>&nbsp;</o:p></p&g= t;<p=20 class=3D3DMsoNormal =3D
style=3D3D'margin-bottom:12.0pt'>= Chris, as a newbie=20 to computational =3D
chemistry, I try to use every resource that I c= an get=20 hold of. I have to =3D
admit that I sometimes pirate electronic copi= es to=20 help me search texts =3D
which are often long and complicated. A rec= ent=20 point relevant to this =3D
issue is Jacob Israelachvili's=20 &quot;Intermolecular and surface =3D
forces&quot;, 2nd Edn. = As our=20 lab copy disappeared into a black hole =3D
known as my colleagues ba= sement,=20 I found a pirated online copy of this =3D
essential text. I later bo= ught a=20 second-hand hard copy, while awaiting =3D
the appearance of the 3rd= =20 Edition, which was due to appear in 2010, but =3D
came out in 2011. = I have=20 read the 1991 2nd edition cover to cover and =3D
have returned to it= in=20 order to refresh my memory many times. After =3D
talking to Jacob=20 Israelachvili, he explained the delays in getting the =3D
3rd editio= n to=20 press and told me when it would be available. Within a =3D
week of i= t=20 coming off the presses, I had bought a copy from Amazon out =3D
of m= y own=20 pocket. The new edition is several hundred pages longer than =3D
the= =20 previous copy and an electronic version would be useful to me. It is = =3D
a=20 beautifully written masterpiece in my opinion. However, many =3D
pub= lishers=20 are slow in their move into the electronic realm. This is =3D
where = the=20 future lies.<br><br>My job ends here on June 30th, 2011, bu= t I=20 =3D
still have responsibilities for writing up papers for a student.= I will=20 =3D
not have access to online library facilities here because of loc= al=20 =3D
University policy. Despite this, I would still be willing to buy= a new=20 =3D
edition of your book to help with my calculations on my Linux bo= x. I=20 =3D
would do this out of my own pocket if need be. <br><br&= gt;As I=20 see it, one =3D
of the main purposes of text books is to put all of = the=20 knowledge in a =3D
certain area in one place for ease of reference. = I think=20 that this is =3D
very valuable for those of us who do research and t= hose=20 who teach. =3D
Putting together a new edition of your book would be= =20 recognized as a =3D
valuable contribution by people in this scientif= ic=20 area, but rather than =3D
be pessimistic about piracy, ask your publ= ishers=20 to make an electronic =3D
copy available for sale at 50% of the pric= e of=20 the softcover. A =3D
university could either buy a yearly site licen= se for=20 distribution to =3D
students at a lower price, or the institution co= uld=20 host a copy which =3D
could be read online, but not downloaded. Ther= e will=20 always be people =3D
who want to get something for nothing and who a= re=20 willing to remove the =3D
encryption on electronic media, the simple= st=20 solution is to make the =3D
text available at a lower cost for acade= mic use=20 and make some money =3D
rather than none. You should be talking to y= our=20 publisher about this =3D
policy, as it will help their bottom line a= nd your=20 standard of living in =3D
your retirement!! So cheer up and realize = that=20 old dogs, like myself, =3D
would rather sit on a sun lounger on my b= ack=20 porch reading your new =3D
edition, than sitting at a computer scree= n in=20 the lab or in my study! =3D
David Mannock&nbsp;=20 <o:p></o:p></p><div><p class=3D3DMsoNormal&g= t;On=20 Sat, Apr =3D
30, 2011 at 12:46 PM, Christopher Cramer cramer+/-<a= =20 =3D
href=3D3D"http= ://umn.edu">umn.ed= u</a> &lt;<a =3D
href=3D3D"mailto:owner-chemistry++ccl.net<= /a>">owner-chemistry++= ccl.net</a>&gt;=3D
=A0wrote:<o:p></o:p></p><p=20 class=3D3DMsoNormal =3D
style=3D3D'margin-bottom:12.0pt'>= <br>Sent to=20 CCL by: Christopher Cramer =3D
[cramer-$-<a href=3D3D"http://umn.edu"=20 =3D
target=3D3D"_blank">umn.edu</a>]<br>My...<br><br>The= =20 least you can do if =3D
you're going to steal the book, and post= it online=20 for piracy, is choose =3D
a later printing -- then people won't = have to=20 refer to so many =3D
errata.<br><br>Now I recall why I&#= 39;ve been=20 reluctant to devote the time =3D
to a 3rd=20 edition...<br><br>CJC<br><br>On Apr 30, 2011, a= t=20 12:30 PM, =3D
Deepangi Pandit deepangi.pandita/<a href=3D3D"= http://gmail.com"= =20 =3D
target=3D3D"_blank">gmail.com</a>=20 wrote:<br><br>&gt;<br>&gt; Sent to CCL =3Dby:=20 Deepangi Pandit [<a href=3D3D"http://deepangi.pandit_-_gmail.com"= ;=20 =3D
target=3D3D"_blank">deepangi.pandit_-_gmail.com</a>= ]<br>&gt;=20 Hi =3D
Bhargav:<br>&gt; You can refer &quot;Essentials= of=20 Computational =3D
Chemistry: Theories and<br>&gt;=20 Models&quot; by Christopher J.=20 =3D
Cramer<br>&gt;<br>&gt; <a =3D
href=3D3= D"http://kimia.unnes.ac.id/kasmui/textbook= s/Essentials%20of%20Compu=3D
tational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20Christophe= =3D

r%20J.%20Cramer.pdf"=20 =3D
target=3D3D"_blank">http://kimia.= unnes.ac.id/kasmui/textbooks/Essentials%20=3D
of%20Computational%20Chemistry%20Theories%20and%20Models%202d%20Ed%20-%20= =3D

Christopher%20J.%20Cramer.pdf</a><br>&gt;<br&= gt;&gt;=20 =3D
ShortURL<br>&gt;<br>&gt; <a href=3D3D&quo= t;http://alturl.com/j= ks5j"=20 =3D
target=3D3D"_blank">http://alturl.com/jks5j</a><br>&= gt;<br>&gt;=20 Also =3D
please feel free to browse<br>&gt;<br>&= gt;=20 <a =3D
href=3D3D"http://stati= c.msi.umn.edu/tutorial/chemistryphysics/IntroCompChem=3D
.pdf
"= =20 =3D
target=3D3D"_blank">= http://static.msi.umn.edu/tutorial/chemistryphysics/Int=3D
roCompChem.pd= f
</a><br>&gt;<br>&gt;=20 I believe these are good starting =3D
points and based on your=20 interests<br>&gt; you can explore the topic/s=20 =3D
further.<br>&gt;<br>&gt; Regards,<br>&= amp;gt;=20 =3D
Deepa<br>&gt;<br>&gt;<br>&gt;<b= r>&gt;=20 On Sat, Apr 30, 2011 at 6:20 AM, =3D
Bhargav Trivedi<br>&g= t;=20 bhargavatrivedi*|*<a href=3D3D"http://gmail.com" =3D
target=3D3D"_blank&qu= ot;>gmail.com</a&g= t;=20 &lt;owner-chemistry~!~<a =3D
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--20cf307f395e3a78b704a26389cd-- From owner-chemistry@ccl.net Tue May 3 23:03:00 2011 From: "Kalju Kahn kalju(-)chem.ucsb.edu" To: CCL Subject: CCL: Suggestion needed (optimization algorithms) Message-Id: <-44523-110503225744-2130-weik1fAThZGYFFhPG6tFKA-$-server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 3 May 2011 19:57:29 -0700 MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju|a|chem.ucsb.edu] Rocky, Different algorithms have different convergence speeds and behaviours. When you start near the minimum, steepest descent is one of the slowest converging, conjugate gradient is faster, pure Newton-Rhapson one of the fastest. But if you start near a saddle point, Newton-Rhapson may not find the minimum while steepest descent is more likely to eventually converge. Different algorithms have different computational costs. For example, one would need to calculate and invert a second derivative matrix in pure Newton-Rhapson method; this may be prohibitively costly for macromolecules. All this is well described in standard comp chem textbooks. In particular Frank Jensen's "Introduction to Computational Chemistry", which I strongly recommend as one of the first text in comp. modeling, has a very nice analysis in chapter 12 (second edition) on this. If you like "learning by doing", you can play with some of these optimization algorithms using different model potentials and starting points by following a tutorial available at http://www.chem.ucsb.edu/~kalju/chem126/public/minim_intro.html As far as crystal contacts go: if the molecule is flexible, it may crystallize in a conformation that is not the lowest energy conformation in the gas phase. As an extreme example, a flexible molecule with one H-bond acceptor and one H-bond donor would be in extended in the crystal but likely form a intramolecular H-bond in the gas phase. Remember that minimization will not take you from high-energy conformer to a low energy conformer, so your optimized structure might be a local minimum. Apply conformational search/Monte Carlo/Molecular Dynamics if you are worried about missing a global minimum. Good luck, Kalju > Hello CCL users, > > I have performed Geometry optimization of a Crystal structure > download > form CCDC database, ( using COMPASS forcefields), When i used Steeped > Descent algorithm with 1000 iterations the out of the optimization states > that it is not converged. I also have choosen the option to optimize the > cell. > But when i performed the same calculation with Conjugate Gradient > algorithm (5000 steps of iterations) the out put did not return the > message > Not converged. > > Does the max no.of iterations play any role or do the algorithm? > > As the structure is downloaded form CCDC database it has repeating > units > of the molecules. Do this condition plays any role in optimization > process? > > > Thanks & Regards > Rocky Thomas Walden > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Kalju Kahn Department of Chemistry and Biochemistry UC Santa Barbara, CA 93106 From owner-chemistry@ccl.net Tue May 3 23:43:01 2011 From: "Sujit Kumar Mondal sujitharvard###gmail.com" To: CCL Subject: CCL:G: MO6 Message-Id: <-44524-110503193614-31961-T7yviSR9l3Pr14/KIyM1xQ(0)server.ccl.net> X-Original-From: Sujit Kumar Mondal Content-Type: multipart/alternative; boundary=00504502af9225939104a2679989 Date: Tue, 3 May 2011 18:35:41 -0500 MIME-Version: 1.0 Sent to CCL by: Sujit Kumar Mondal [sujitharvard^_^gmail.com] --00504502af9225939104a2679989 Content-Type: text/plain; charset=ISO-8859-1 *Hi all* *I am sujit, i am working with Gaussian-09 very recently(2months)/ can be described as a beginnner. I am very much using B3lyp hybrid-function for verious calculation such geometry opt, IRC, Scrf etc but recently i am facing problem with MO6 function for IRC calculation!! * *1)# MO6/6-311+G(d,p) IRC=(calcfc,maxcycle=1000) scf=(tight,maxcycle=1000,cdiis) showing me all the time* *syntax error!! can anyone tell me what kind of mistake I am making during my input command in the route section?* ** *2)# MO6/6-311+G(d,p) opt scf=(tight, cdiis) for Fe+3 complex, link died couple of times after 30min of run!! I do not know the reason behind it, though b3lyp gave nice results, anybody can suggest what will be the probable problem for this case?* *3)# MO6/6-311+G(d,p) opt=(calcall,maxcycle=600) scf=(tight,maxcycle=600,cdiis) Also I am having problem for frequency calculation using MO6, syntax error, please correct my mistake?* ** *Looking forward for suggestions* ** *Sujit* ** ** --00504502af9225939104a2679989 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi all
I am sujit, i am working with=A0Gaussian-09 very recently(2mon= ths)/ can be described as a beginnner. I am very much using B3lyp hybrid-fu= nction for verious calculation such geometry opt, IRC, Scrf etc but recentl= y i am facing problem with MO6 function for IRC calculation!!
1)# MO6/6-311+G(d,p) IRC=3D(calcfc,maxcycle=3D1000) scf=3D(tig= ht,maxcycle=3D1000,cdiis) showing me all the time syntax error!!=A0can anyone = tell me what kind of mistake I am=A0making during my input command in the r= oute section?
=A0
2)# MO6/6-311+G(d,p) opt scf=3D(tight, cdiis) for Fe+3 complex= ,=A0link died couple of times after 30min of run!! I do not know the reason= behind it, though b3lyp gave nice results, =A0anybody can suggest what wil= l be the probable=A0problem for this case?
=A0
3)# MO6/6-311+G(d,p) opt=3D(calcall,maxcycle=3D600) scf=3D(tig= ht,maxcycle=3D600,cdiis)=A0Also=A0I am having problem for frequency calcula= tion using MO6, syntax error, please correct my mis= take?
=A0
Looking forward for suggestions=
=A0
Sujit
=A0
=A0
--00504502af9225939104a2679989--