El 9 de novembre de 2011 14:35, G.= Gopakumar gopakumar.gopinadhan(-)googlem= ail.com <owner-chemistry=ccl.net> ha escrit:

It is illegal, and is
not a good practi= ce.
=C2=A0

Wether it is legal or not, it depends on you= r local laws. In Spain it is completely legal, for example.

Wether it is a good practice or not, that is a different topic, which I= find very subjective. Personally I think that sharing knowledge should not= be considered as a bad practice, because you know, science is all about th= at. But that is something which should be discussed elsewhere, not in this = list.

But anyways, I think that asking people to send books for free in this = list is at least impolite and out of place.

=C2=A0Adri=C3=A0

On 9 November 2011= 11:53, Vijay Kumar Tak takvijay:+:gmail.com <owner-chemistry .. ccl.net> w= rote:

Sent to CCL by: "Vijay =C2=A0Kumar Tak" [takvijay=3D=3D=3Dgmail.com]
Hello Everybody,
If any one have electronic copy of these two books, please send me as an at= tached document.
1.A Laboratory Book of Computational Organic Chemistry
by: W.J. Hehre, A.J. Shusterman, and W.W. Huang and
2.Computational Advances In Organic Chemistry: Molecular Structure And Reac= tivity by Cemil Vgretir, Imre G. Csizmadia, Cemil Ogretir.
Thanks in advance.
Vijay Tak

--14dae9340bfd62829f04b15cd015-- From owner-chemistry@ccl.net Thu Nov 10 09:37:00 2011 From: "Andras Borosy andras.borosy-,-givaudan.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45860-111110044212-15652-l0o1/zYzWwGvVfzY6L4t+Q|server.ccl.net> X-Original-From: Andras Borosy Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Date: Thu, 10 Nov 2011 10:42:04 +0100 MIME-Version: 1.0 Sent to CCL by: Andras Borosy [andras.borosy[A]givaudan.com] Or try Google Books which offers many (also comp. chem) books for free! https://www.google.com/search?tbm=bks&tbo=1&hl=de&q=computational +chemistry&btnG= Best wishes, Dr. András Péter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - Dübendorf - Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com > From: "Arun Kumar Subramanian aksub007-.-gmail.com" To: "Borosy, Andras " Date: 09.11.2011 18:33 Subject: CCL: Book of computational chemistry Sent by: owner-chemistry+andras.borosy==givaudan.com],[ccl.net Hi Please check if these books are available in the local price. Many such books are now available at affordable prices in developing countries, which many are'nt aware of. If they are neither affordable nor available in your university library, the only other choice is to access a central public libraries or the libraries in state/central government run instutions which have courses in bioinformatics/computational chemistry/quantum mechanics. Other than this, societies like RSC have access to their digital libraries for their members. You could try such sources if you have membership. Arun Kumar. S. On Wed, Nov 9, 2011 at 6:55 PM, João Henriques jmhenriques~!~fc.ul.pt < owner-chemistry-$-ccl.net> wrote: Sent to CCL by: =?ISO-8859-1?Q?Jo=E3o_Henriques?= [jmhenriques : fc.ul.pt ] Is this legal? Cheers, On Wed, Nov 9, 2011 at 10:53 AM, Vijay Kumar Tak takvijay:+:gmail.com wrote: > > Sent to CCL by: "Vijay Kumar Tak" [takvijay===gmail.com] > Hello Everybody, > If any one have electronic copy of these two books, please send me as an attached document. > 1.A Laboratory Book of Computational Organic Chemistry > by: W.J. Hehre, A.J. Shusterman, and W.W. Huang and > 2.Computational Advances In Organic Chemistry: Molecular Structure And Reactivity by Cemil Vgretir, Imre G. Csizmadia, Cemil Ogretir. > Thanks in advance. > Vijay Tak> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> > > -- João Henriques, MSc in Biochemistry Faculty of Science of the University of Lisbon Department of Chemistry and Biochemistry C8 Building, Room 8.5.47 Campo Grande, 1749-016 Lisbon, Portugal E-mail: joao.henriques.32353.-$-.gmail.com / jmhenriques.-$-.fc.ul.pt http://intheochem.fc.ul.pt/members/joaoh.htmlE-mail to subscribers: CHEMISTRY-$-ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST-$-ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/chemistry/sub_unsub.shtml http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Nov 10 10:58:01 2011 From: "Igor Filippov Contr igorf()helix.nih.gov" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45861-111110105653-20943-644wy6m88dkyihkIVsXvcQ]^[server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 10 Nov 2011 11:04:25 -0500 MIME-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf,+,helix.nih.gov] > > Wether it is legal or not, it depends on your local laws. In Spain it > is completely legal, for example. Seriously? Spain is not a signatory to Berne convention? This is weird because I see Spain in this list: http://en.wikipedia.org/wiki/List_of_parties_to_international_copyright_agreements In any case CCL is registered in the US so I'm not sure what other countries laws have to do with copyrighted works published on CCL. Igor From owner-chemistry@ccl.net Thu Nov 10 11:47:00 2011 From: "Davy Geldof davy.geldof- -ua.ac.be" To: CCL Subject: CCL:G: Calculation the polarizability based on CPKS Message-Id: <-45862-111110110326-26319-ftt05wRCgZlsCLnZiESSCQ|*|server.ccl.net> X-Original-From: "Davy Geldof" Date: Thu, 10 Nov 2011 11:03:23 -0500 Sent to CCL by: "Davy Geldof" [davy.geldof---ua.ac.be] Hello, I'm interested how the polarizability tensor is calculated based on the coupled-perturbed method (CPHF/CPKS). However, when using Gaussian or ORCA, there are no details how the Fock matrix and density matrix is build up every iteration. Is there an Iop option in Gaussian or a keyword in ORCA which could give me more information about this procedure? Or is there another program which could help me out? kind regards, Davy Geldof Structural Chemistry Group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium From owner-chemistry@ccl.net Thu Nov 10 12:21:00 2011 From: "Yunus Kaya ykaya{:}uludag.edu.tr" To: CCL Subject: CCL:G: mixed type error Message-Id: <-45863-111110115617-11194-YJjz8cI0Fg0VAt1OESUXZQ]^[server.ccl.net> X-Original-From: "Yunus Kaya" Date: Thu, 10 Nov 2011 11:56:14 -0500 Sent to CCL by: "Yunus Kaya" [ykaya===uludag.edu.tr] Dear CCLers, my gjf file isthe below: %chk=cis_palladyum %mem=190MW %nproc=4 # opt b3lyp geom=connectivity gen Title Card Required 0 1 Pd Cl 1 B1 Cl 1 B2 2 A1 N 1 B3 3 A2 2 D1 N 1 B4 4 A3 2 D2 H 4 B5 1 A4 5 D3 H 4 B6 1 A5 5 D4 H 5 B7 1 A6 4 D5 H 5 B8 1 A7 4 D6 B1 2.27001289 B2 2.26998758 B3 1.95600165 B4 1.95596578 B5 1.01996505 B6 1.01998424 B7 1.01999255 B8 1.01996653 A1 90.00052681 A2 179.42613604 A3 89.99998868 A4 109.47170267 A5 109.47060164 A6 109.47060956 A7 109.47044874 D1 -89.98310182 D2 179.42650317 D3 59.99984689 D4 -53.99773326 D5 180.00000000 D6 66.00479239 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 6 1.0 7 1.0 5 8 1.0 9 1.0 6 7 8 9 Pd 0 lanl2dz **** N H Cl 0 3-21g **** my out files and figures in below: Pd(NH2)2Cl2 cause the atoms to each other is entering? please help me,what should I do? I have this error reoccuring with a number of different calculations sometimes at the beginning sometimes after a day or so calculation time. Any help? Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 10 16:07:29 2011. Job cpu time: 0 days 0 hours 13 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Best regards From owner-chemistry@ccl.net Thu Nov 10 12:56:00 2011 From: "N. Sukumar nagams#,#rpi.edu" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45864-111110120042-23639-uOoOD51suN1oDCLbTydlDw(_)server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Thu, 10 Nov 2011 12:01:20 -0500 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams : rpi.edu] On Thu, 10 Nov 2011 3:01:17 EST "Adrià Cereto Massagué adrian.cereto*_*gmail.com" wrote: > Wether it is legal or not, it depends on your local laws. In Spain it is completely legal, for example. I find that hard to believe. See e.g. http://en.wikipedia.org/wiki/Copyright_law_of_Spain Spain is, after all, part of the EU. In any case, I would not provide legal advice unless I was a lawyer. > Wether it is a good practice or not, that is a different topic, which I find very subjective. > Personally I think that sharing knowledge should not be considered as a bad practice, because you know, science is all about that... > Adrià By that logic, no student should pay tuition. Teachers should work for free. Only CEOs, corporate lawyers and lobbyists should be paid. Ah well! Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research http://reccr.chem.rpi.edu/ -------------------------- "A Drug is any substance which, when injected into a rat, produces a publishable, scientific paper." From owner-chemistry@ccl.net Thu Nov 10 13:31:00 2011 From: "David N Bowman dnbowman!^!ncsu.edu" To: CCL Subject: CCL:G: G09:Reproducing vibrationally resolved photodetachment spectrum of SF6 Message-Id: <-45865-111110121725-17744-HkmEub7IhojocbVikFbplg/a\server.ccl.net> X-Original-From: "David N Bowman" Date: Thu, 10 Nov 2011 12:17:22 -0500 Sent to CCL by: "David N Bowman" [dnbowman=-=ncsu.edu] Dear All, I am trying to reproduce the vibrationally resolved photodetachment spectrum of SF6- found in the following articles: (1) Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems, http://pubs.acs.org/doi/abs/10.1021/ct8004744 (section 4.2) and, (2) Vibrationally-resolved electronic spectra in GAUSSIAN 09, idea.sns.it/files/idea/docs/vibronic_spectra_G09-A02.pdf (section 5). I have performed the calculation by following the 3-step procedure described in (2) as follows: 1. Calculate frequencies for initial state 2. Calculate frequencies for final state 3. Generate electronic spectra Here are my input files, all of which are in separate folders: (Contents of SF6_neut.com) %chk=SF6_neut.chk #p opt(CalcFC) freq=SaveNormalModes mp2/aug-cc-pvtz NoSymm [S(F)6]0 0 1 16 0.000000 0.000000 0.000000 9 0.000000 0.000000 1.575064 9 0.000000 0.000000 -1.575064 9 0.000000 1.575071 0.000000 9 0.000000 -1.575071 0.000000 9 1.575149 0.000000 0.000000 9 -1.575149 0.000000 0.000000 (EOF) (Contents of SF6_anion.com) %chk=SF6_anion.chk #p opt(CalcFC) freq=SaveNormalModes mp2/aug-cc-pvtz NoSymm [S(F)6]- -1 2 16 0.000000 0.000000 0.000000 9 0.000000 0.000000 1.714498 9 0.000000 0.000000 -1.714498 9 0.000000 1.714569 0.000000 9 0.000000 -1.714569 0.000000 9 1.714577 0.000000 0.000000 9 -1.714577 0.000000 0.000000 (EOF) (Contents of SF6_neut.com for final spectrum generation) %chk=SF6_neut.chk #p Geom=AllCheck Freq=(ReadFC,FC,SaveNM,ReadFCHT) NoSymm PRTMAT=12 MAXC1=100 MAXBANDS=4 SPECHWHM=0.5 SF6_anion.chk (EOF) So, when I run the final step to generate the spectrum I get the following: "ERROR: The Franck-Condon factor corresponding to the overlap integral between both vibrational ground states is too small: |<0'|0">|^2 < 0.81455E-10." I can force the calculation to run using the ForceFCCalc keyword, however, when I do this I get a spectrum that is nothing like that shown in figure 2 of (1). Any advice would be greatly appreciated. Thanks, David N. Bowman Chemistry Department North Carolina State University From owner-chemistry@ccl.net Thu Nov 10 14:06:01 2011 From: "Joseph Han jhh3851[A]yahoo.com" To: CCL Subject: CCL:G: mixed type error Message-Id: <-45866-111110130634-22501-MIm+GacTAQtbcqK5SQJpfQ^^server.ccl.net> X-Original-From: Joseph Han Content-Type: multipart/alternative; boundary="1595510514-1530586225-1320948385=:53748" Date: Thu, 10 Nov 2011 10:06:25 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Joseph Han [jhh3851{=}yahoo.com] --1595510514-1530586225-1320948385=:53748 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable The error message listed below indicates that a problem happened earlier in= the output file. =A0I would look higher in the output. =A0It may be that t= oo many geometry optimization steps are being attempted. However, I think that you are missing the pseudo keyword in our input file.= =A0You haven't specified the LANL2 pseudopotential on Pd which can cause p= roblems. Joseph --- On Thu, 11/10/11, Yunus Kaya ykaya{:}uludag.edu.tr wrote: > From: Yunus Kaya ykaya{:}uludag.edu.tr Subject: CCL:G: mixed type error To: "Han, Joseph " Date: Thursday, November 10, 2011, 8:56 AM Sent to CCL by: "Yunus=A0 Kaya" [ykaya=3D=3D=3Duludag.edu.tr] Dear CCLers, =A0=20 my gjf file isthe below: %chk=3Dcis_palladyum %mem=3D190MW %nproc=3D4 # opt b3lyp geom=3Dconnectivity gen Title Card Required 0 1 Pd Cl=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01=A0 =A0 =A0 =A0 =A0 =A0 =A0 B1 Cl=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01=A0 =A0 =A0 =A0 =A0 =A0 =A0 B2=A0 = =A0 2=A0 =A0 =A0 =A0 =A0 =A0 =A0 A1 N=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 B3=A0 = =A0 3=A0 =A0 =A0 =A0 =A0 =A0 =A0 A2=A0 =A0 2=A0 =A0 =A0 =A0 =A0 =A0 =A0 D1 N=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 B4=A0 = =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 A3=A0 =A0 2=A0 =A0 =A0 =A0 =A0 =A0 =A0 D2 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 B5=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A4=A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 D3 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 B6=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A5=A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 D4 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 B7=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A6=A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 D5 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 B8=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A7=A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 D6 =A0=A0=A0B1=A0 =A0 =A0 =A0 =A0 =A0=A0=A02.27001289 =A0=A0=A0B2=A0 =A0 =A0 =A0 =A0 =A0=A0=A02.26998758 =A0=A0=A0B3=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.95600165 =A0=A0=A0B4=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.95596578 =A0=A0=A0B5=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01996505 =A0=A0=A0B6=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01998424 =A0=A0=A0B7=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01999255 =A0=A0=A0B8=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01996653 =A0=A0=A0A1=A0 =A0 =A0 =A0 =A0 =A0 90.00052681 =A0=A0=A0A2=A0 =A0 =A0 =A0 =A0=A0=A0179.42613604 =A0=A0=A0A3=A0 =A0 =A0 =A0 =A0 =A0 89.99998868 =A0=A0=A0A4=A0 =A0 =A0 =A0 =A0=A0=A0109.47170267 =A0=A0=A0A5=A0 =A0 =A0 =A0 =A0=A0=A0109.47060164 =A0=A0=A0A6=A0 =A0 =A0 =A0 =A0=A0=A0109.47060956 =A0=A0=A0A7=A0 =A0 =A0 =A0 =A0=A0=A0109.47044874 =A0=A0=A0D1=A0 =A0 =A0 =A0 =A0=A0=A0-89.98310182 =A0=A0=A0D2=A0 =A0 =A0 =A0 =A0=A0=A0179.42650317 =A0=A0=A0D3=A0 =A0 =A0 =A0 =A0 =A0 59.99984689 =A0=A0=A0D4=A0 =A0 =A0 =A0 =A0=A0=A0-53.99773326 =A0=A0=A0D5=A0 =A0 =A0 =A0 =A0=A0=A0180.00000000 =A0=A0=A0D6=A0 =A0 =A0 =A0 =A0 =A0 66.00479239 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 6 1.0 7 1.0 5 8 1.0 9 1.0 6 7 8 9 Pd 0 lanl2dz **** N H Cl 0 3-21g **** my out files and figures in below:=20 =20 Pd(NH2)2Cl2 cause the atoms to each other is entering? please help me,what should I do? I have this error reoccuring with a number of different calculations =A0 sometimes at the beginning sometimes after a day or so calculation =A0 time.=A0 Any help? =A0=A0=A0 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 10 16:07:29 20= 11. Job cpu time:=A0 0 days=A0 0 hours 13 minutes 52.0 seconds. File lengths (MBytes):=A0 RWF=3D=A0 =A0=A0=A016 Int=3D=A0 =A0 =A0 0 D2E=3D= =A0 =A0 =A0 0 Chk=3D=A0 =A0 =A0 7 Scr=3D=A0 =A0 =A0 1 Best regards -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--1595510514-1530586225-1320948385=:53748 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

The error message listed below indicates that= a problem happened earlier in the output file. I would look higher i= n the output. It may be that too many geometry optimization steps are= being attempted.

However, I think that you are missing = the pseudo keyword in our input file. You haven't specified the LANL2= pseudopotential on Pd which can cause problems.

J= oseph

--- On Thu, 11/10/11, Yunus Kaya ykaya{:}uludag.= edu.tr <owner-chemistry-*-ccl.net> wrote:

From: Yunus Kaya ykaya{:}uludag.edu.tr <owner-chemistry-*-cc= l.net>
Subject: CCL:G: mixed type error
To: "Han, Joseph "= <jhh3851-*-yahoo.com>
Date: Thursday, November 10, 2011, 8:56 AM

Sent to CCL by: "Yunus Kaya" = [ykaya=3D=3D=3Duludag.edu.tr]
Dear CCLers,

my gjf file ist= he below:

%chk=3Dcis_palladyum
%mem=3D190MW
%nproc=3D4
# op= t b3lyp geom=3Dconnectivity gen

Title Card Required

0 1
P= d
Cl    = 1 B1
Cl &n= bsp;    1 &n= bsp; B2 2 &nbs= p; A1
N &= nbsp; 1 B3 &nb= sp; 3 A2 2&nbs= p; D1
N &= nbsp; 1 = ; B4 4 A= 3 2 D2
H&n= bsp; 4 = B5 1 &= nbsp; A4 5 &nb= sp; D3
H = 4 B6 &n= bsp; 1 A5 5&nb= sp; D4
H = 5 &nbs= p; B7 1 = A6 4 D= 5
H 5 B8 1= A7 4 &n= bsp; D6

   B1 = ;    2.27001289
  &= nbsp;B2    2.26998758
&= nbsp;  B3    1.9= 5600165
   B4 &nb= sp; 1.95596578
   B5 &nbs= p;    1.01996505
   B6 =    1.01998424
   B7 &= nbsp;    1.01999255
  &nbs= p;B8    1.01996653
&nbs= p;  A1 90.00052681
   A2   = ; 179.42613604
   A3 &nbs= p; 89.99998868
   A4 &n= bsp;  109.47170267
   A5 &n= bsp;    109.47060164
   A6 &n= bsp;    109.47060956
   A7 &n= bsp;    109.47044874
   D1&n= bsp;    -89.98310182
  &nb= sp;D2    179.42650317
&n= bsp; D3 59.99984689
=   D4    -53.99773326   D5    180.0000= 0000
   D6 66.00479239

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4 6 1= .0 7 1.0
5 8 1.0 9 1.0
6
7
8
9

Pd 0
lanl2dz****
N H Cl 0
3-21g
****

my out files and figures in belo= w:

Pd(NH2)2Cl2

cause the atoms to each other is entering?please help me,what should I do?

I have this error reoccuring with= a number of different calculations
sometimes at the beginning so= metimes after a day or so calculation
time. Any help?
&n= bsp;
Error termination request processed by link 9999.
= Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 10 16:07:29 201= 1.
Job cpu time: 0 days 0 hours 13 minutes 52.0 seconds. File lengths (MBytes): RWF=3D    16 Int=3D&nbs= p; 0 D2E=3D 0 Chk=3D = 7 Scr=3D 1

Best regards

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http://www.ccl.ne= t/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/<= br>

--1595510514-1530586225-1320948385=:53748-- From owner-chemistry@ccl.net Thu Nov 10 14:41:00 2011 From: "CCL ccl.box.82^_^gmail.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45867-111110121234-10499-Q6UvJ+YqjsiEB0bIjY13Nw=server.ccl.net> X-Original-From: CCL Content-Type: multipart/alternative; boundary=Apple-Mail-420--959439868 Date: Thu, 10 Nov 2011 11:12:23 -0600 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: CCL [ccl.box.82]_[gmail.com] --Apple-Mail-420--959439868 Content-Type: text/plain; charset=ISO-8859-1; format=flowed; delsp=yes Content-Transfer-Encoding: quoted-printable Adri=E0 is right. It is called right to the private copying and home =20 playing. = http://en.wikipedia.org/wiki/Copyright_law_of_Spain#Right_to_the_private_c= opying_and_home_playing but I agree that he should borrow a copy from his university/supervisor. Pere= --Apple-Mail-420--959439868 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Adri=E0 is right. It is = called right to the private copying and home = playing.

http://en.wikipedia.org/wiki/Copyright_la= w_of_Spain#Right_to_the_private_copying_and_home_playing

but I agree that he should borrow a copy from his = university/supervisor. =

Pere

= --Apple-Mail-420--959439868-- From owner-chemistry@ccl.net Thu Nov 10 15:16:01 2011 From: "=?UTF-8?Q?Adri=C3=A0_Cereto_Massagu=C3=A9?= adrian.cereto^_^gmail.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45868-111110125426-25029-4WezsA1tG/jCk9oyTNWsyg-#-server.ccl.net> X-Original-From: =?UTF-8?Q?Adri=C3=A0_Cereto_Massagu=C3=A9?= Content-Type: multipart/alternative; boundary=e89a8f2343fddd97cf04b16517ed Date: Thu, 10 Nov 2011 18:53:56 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Adri=C3=A0_Cereto_Massagu=C3=A9?= [adrian.cereto.:.gmail.com] --e89a8f2343fddd97cf04b16517ed Content-Type: text/plain; charset=UTF-8 El 10 de novembre de 2011 17:04, Igor Filippov Contr igorf()helix.nih.gov < owner-chemistry:ccl.net> ha escrit: > > Sent to CCL by: "Igor Filippov [Contr]" [igorf,+,helix.nih.gov] > > > > > Wether it is legal or not, it depends on your local laws. In Spain it > > is completely legal, for example. > > Seriously? Spain is not a signatory to Berne convention? > This is weird because I see Spain in this list: > > > http://en.wikipedia.org/wiki/List_of_parties_to_international_copyright_agreements > > Yes, but according to spanish law, it is allowed to have and shares copies of any non-software copyrighted work as long as you do not make any profit out of it. Until recently a sapecial tax was paid every time you bought anything capable of storing or writing digital data in order to compensate the possible copies you might do with it (this tax has been recently declared illegal by the european union). It was up to 60% of the price of a single blank CD, for example. --e89a8f2343fddd97cf04b16517ed Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

El 10 de novembre de 2011 17:04, Igor Fi= lippov Contr igorf()helix.nih.gov <owner-chemistr= y:ccl.net> ha escrit:

Sent to CCL by: "Igor Filippov [Contr]" [igorf,+,helix.nih.gov]

>
> Wether it is legal or not, it depends on your local laws. In Spain it<= br> > is completely legal, for example.

Seriously? Spain is not a signatory to Berne convention?
This is weird because I see Spain in this list:

http://en.wikipedia.org/wiki/List_of_= parties_to_international_copyright_agreements

Yes, but according to spanish law, it is allowed to h= ave and shares copies of any non-software copyrighted work as long as you d= o not make any profit out of it. Until recently a sapecial tax was paid eve= ry time you bought anything capable of storing or writing digital data in o= rder to compensate the possible copies you might do with it (this tax has b= een recently declared illegal by the european union). It was up to 60% of t= he price of a single blank CD, for example.

--e89a8f2343fddd97cf04b16517ed-- From owner-chemistry@ccl.net Thu Nov 10 15:51:00 2011 From: "Jakub Lang jakub.lang,gmail.com" To: CCL Subject: CCL:G: Gaussian CASSCF configurations list Message-Id: <-45869-111110134628-31968-ATFRtM6U9SIKoNCZnEShYQ=-=server.ccl.net> X-Original-From: "Jakub Lang" Date: Thu, 10 Nov 2011 13:46:23 -0500 Sent to CCL by: "Jakub Lang" [jakub.lang*gmail.com] Hi does anybody know a keyword to print out the list of the configurations in G03/G09? I have an eigenvalue for each config. but i dont know how configs look like. I want to do a BWCC calculation but to do that i need to know most important configs. My input to Gauss. #P CAS(16,12)/6-311G(d) Pop=full NoSymm Z-MAT etc. Best Regards Jakub Lang, Charles Uni Prague jakub[dot]lang[at]gmail[dot]com From owner-chemistry@ccl.net Thu Nov 10 16:26:00 2011 From: "Igor Filippov Contr igorf-.-helix.nih.gov" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45870-111110162027-28550-McAE+cC9uK+BECo5KzrWHQ a server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 10 Nov 2011 16:28:07 -0500 MIME-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf_+_helix.nih.gov] How is posting a book on CCL "private copying and home playing"??? I'm confused what would be the public copying then. Igor On Thu, 2011-11-10 at 12:12 -0500, CCL ccl.box.82^_^gmail.com wrote: > Adrià is right. It is called right to the private copying and home > playing. > > > http://en.wikipedia.org/wiki/Copyright_law_of_Spain#Right_to_the_private_copying_and_home_playing > > > but I agree that he should borrow a copy from his > university/supervisor. > > > Pere From owner-chemistry@ccl.net Thu Nov 10 17:50:00 2011 From: "=?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= jurgen*|*chem.gu.se" To: CCL Subject: CCL:G: Gaussian CASSCF configurations list Message-Id: <-45871-111110163943-19362-YCv88VTjz2c3y7n2pwhYDA],[server.ccl.net> X-Original-From: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 10 Nov 2011 22:39:20 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen(a)chem.gu.se] Dear Jakub, Try IOp(4/43=3) (g03). Best regards, J�rgen On 10 Nov, 2011, at 19:46 23, Jakub Lang jakub.lang,gmail.com wrote: > > Sent to CCL by: "Jakub Lang" [jakub.lang*gmail.com] > Hi > > does anybody know a keyword to print out the list of the configurations in G03/G09? > I have an eigenvalue for each config. but i dont know how configs look like. > I want to do a BWCC calculation but to do that i need to know most important configs. > > My input to Gauss. > > #P CAS(16,12)/6-311G(d) Pop=full NoSymm > > Z-MAT > etc. > > Best Regards > > Jakub Lang, Charles Uni Prague > jakub[dot]lang[at]gmail[dot]com From owner-chemistry@ccl.net Thu Nov 10 21:16:01 2011 From: "Jakub Lang jakub.lang[#]gmail.com" To: CCL Subject: CCL:G: Gaussian CASSCF configurations list Message-Id: <-45872-111110211401-3210-3sOmcWl8Z71U+w7zgQisIA]~[server.ccl.net> X-Original-From: Jakub Lang Content-Type: multipart/alternative; boundary=bcaec53d5a9375742804b16c1251 Date: Fri, 11 Nov 2011 03:13:31 +0100 MIME-Version: 1.0 Sent to CCL by: Jakub Lang [jakub.lang__gmail.com] --bcaec53d5a9375742804b16c1251 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable hi Jurgen, it works even for G09 Thank you Sincerely 2011/11/10 J=FCrgen Gr=E4fenstein jurgen*|*chem.gu.se > > Sent to CCL by: =3D?iso-8859-1?Q?J=3DFCrgen_Gr=3DE4fenstein?=3D [jurgen(a= ) > chem.gu.se] > Dear Jakub, > > Try IOp(4/43=3D3) (g03). > > Best regards, > J=FCrgen > > On 10 Nov, 2011, at 19:46 23, Jakub Lang jakub.lang,gmail.com wrote: > > > > > Sent to CCL by: "Jakub Lang" [jakub.lang*gmail.com] > > Hi > > > > does anybody know a keyword to print out the list of the configurations > in G03/G09? > > I have an eigenvalue for each config. but i dont know how configs look > like. > > I want to do a BWCC calculation but to do that i need to know most > important configs. > > > > My input to Gauss. > > > > #P CAS(16,12)/6-311G(d) Pop=3Dfull NoSymm > > > > Z-MAT > > etc. > > > > Best Regards > > > > Jakub Lang, Charles Uni Prague > > jakub[dot]lang[at]gmail[dot]com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Jakub Lang --bcaec53d5a9375742804b16c1251 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

hi Jurgen,

it works even for G09