From owner-chemistry@ccl.net Wed Nov 9 00:59:00 2011 From: "L P lcqsigi^hotmail.com" To: CCL Subject: CCL: TD-DFT normal-mode calculation with GAMESS Message-Id: <-45850-111109003732-1372-AwKcxH3OSp4XWX7OOMCMCg^_^server.ccl.net> X-Original-From: "L P" Date: Wed, 9 Nov 2011 00:37:29 -0500 Sent to CCL by: "L P" [lcqsigi*_*hotmail.com] Dear CCLers, Is it possible to run frequency calculations of the first-singlet excited state of a molecule using the most recent version of the GAMESS code? Thanks, From owner-chemistry@ccl.net Wed Nov 9 05:37:00 2011 From: "Wassja A. Kopp wassjakopp*web.de" To: CCL Subject: CCL:G: 2D Relaxed Surface Scan Message-Id: <-45851-111109053248-6302-/wBuOQLm8k9jZPH8HyBrwQ- -server.ccl.net> X-Original-From: "Wassja A. Kopp" Date: Wed, 9 Nov 2011 05:32:45 -0500 Sent to CCL by: "Wassja A. Kopp" [wassjakopp::web.de] My recommendation is, since gaussian03 scans are limited to 400 points anyway, to write a simple script that reads in the scan of one coordinate and starts scans of the second coordinate for all those points. This leads to efficient "parallelization" since all these jobs can be done in parallel. Using perl, such a script is just a few lines. yours, Wassja From owner-chemistry@ccl.net Wed Nov 9 06:11:00 2011 From: "Vijay Kumar Tak takvijay:+:gmail.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45852-111109055320-17409-FlOevUwrK3zxa4R+Ew/+vw!^!server.ccl.net> X-Original-From: "Vijay Kumar Tak" Date: Wed, 9 Nov 2011 05:53:17 -0500 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 From owner-chemistry@ccl.net Wed Nov 9 07:54:01 2011 From: "Igor Filippov igor.v.filippov{}gmail.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45853-111109075041-11561-E/2kdxRdWHyZwKi/UaeVRg(0)server.ccl.net> X-Original-From: Igor Filippov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Wed, 09 Nov 2011 07:50:21 -0500 Mime-Version: 1.0 Sent to CCL by: Igor Filippov [igor.v.filippov{}gmail.com] Is this even legal? You're not asking about a paper, but the whole book - two books in fact. How about asking Amazon if they "can send it to you as an attached document"? Igor On Wed, 2011-11-09 at 05:53 -0500, 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> > From owner-chemistry@ccl.net Wed Nov 9 08:28:01 2011 From: "anup Thomas anupiict~~gmail.com" To: CCL Subject: CCL: Book of computational chemistry (Reply) Message-Id: <-45854-111109081533-5133-gK1ftkuwBwW0CU+N/IJaxg(a)server.ccl.net> X-Original-From: "anup Thomas" Date: Wed, 9 Nov 2011 08:15:30 -0500 Sent to CCL by: "anup Thomas" [anupiict a gmail.com] Respected Vijay Kumar Tak For you kind attention. The publishers of the book does not give any copyleft agreement to whoever purcahse it. It is better you should buy the book. This forum is not meant for illegal activity (exchange of books). Hope it did not hurt you. Regards Anup Thomas From owner-chemistry@ccl.net Wed Nov 9 09:03:00 2011 From: "G. Gopakumar gopakumar.gopinadhan(-)googlemail.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45855-111109083548-21848-d4yAQ6mM4ErCG2aUwzOX9g(~)server.ccl.net> X-Original-From: "G. Gopakumar" Content-Type: multipart/alternative; boundary=00151758b1cc16e6bc04b14d5d36 Date: Wed, 9 Nov 2011 14:35:39 +0100 MIME-Version: 1.0 Sent to CCL by: "G. Gopakumar" [gopakumar.gopinadhan.]![.googlemail.com] --00151758b1cc16e6bc04b14d5d36 Content-Type: text/plain; charset=ISO-8859-1 Hi, Please don't bring this topic again in CCL. We just had a very detailed discussion few months ago. You can try to find these books from a local university library, at least this way be on the safe side. Or otherwise, try to buy them if you can afford, or borrow them from a friend/supervisor. Nobody here will send you electronic copy of copyrighted books. It is illegal, and is not a good practice. best wishes Gopakumar On 9 November 2011 11:53, Vijay Kumar Tak takvijay:+:gmail.com < owner-chemistry]![ccl.net> 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> > > --00151758b1cc16e6bc04b14d5d36 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

Please don't bring this topic again in CCL.
We just had a= very detailed discussion few months
ago. You can try to find these book= s from a local
university library, at least this way be on the safe side= .
Or otherwise, try to buy them if you can afford, or borrow
them from a f= riend/supervisor. Nobody here will send you
electronic copy of copyrigh= ted books. It is illegal, and is
not a good practice.

best wishe= s

Gopakumar



On 9 November 2011 = 11:53, Vijay Kumar Tak takvijay:+:gmail.com <owner-ch= emistry]![ccl.net> wrote:

Sent to CCL by: "Vijay =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



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY]![ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST]![ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--00151758b1cc16e6bc04b14d5d36-- From owner-chemistry@ccl.net Wed Nov 9 09:39:01 2011 From: "=?ISO-8859-1?Q?Jo=E3o_Henriques?= jmhenriques~!~fc.ul.pt" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45856-111109082534-13060-60meXA8KrFtopv+3HWiCbw-.-server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jo=E3o_Henriques?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 9 Nov 2011 13:25:23 +0000 MIME-Version: 1.0 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>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > -- Joćo 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.html From owner-chemistry@ccl.net Wed Nov 9 11:50:01 2011 From: "Arun Kumar Subramanian aksub007-.-gmail.com" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45857-111109101357-14379-aBQdCsXLxfYbbUO7dtoXLQ*server.ccl.net> X-Original-From: Arun Kumar Subramanian Content-Type: multipart/alternative; boundary=001636d34f70d003af04b14ebb49 Date: Wed, 9 Nov 2011 20:43:22 +0530 MIME-Version: 1.0 Sent to CCL by: Arun Kumar Subramanian [aksub007[#]gmail.com] --001636d34f70d003af04b14ebb49 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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, Jo=E3o Henriques jmhenriques~!~fc.ul.pt < owner-chemistry:+:ccl.net> wrote: > > Sent to CCL by: =3D?ISO-8859-1?Q?Jo=3DE3o_Henriques?=3D [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=3D=3D=3Dgmail.com] > > Hello Everybody, > > If any one have electronic copy of these two books, please send me as a= n > 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> > > > > > > > > -- > Jo=E3o 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.html > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001636d34f70d003af04b14ebb49 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi

Please check if these books are available in the loca= l price.

Many such books are now available at affo= rdable prices in developing countries, which many are'nt aware of. If t= hey are neither affordable nor available in your university library, the on= ly other choice is to access a central public libraries or the libraries in= state/central government run instutions which have courses in bioinformati= cs/computational chemistry/quantum mechanics. Other than this, societies li= ke 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, Jo=E3o Henriques jmhenriques~!~fc.ul.pt <owner-chemistry:+:ccl.net> wrote:

Sent to CCL by: =3D?ISO-8859-1?Q?Jo=3DE3o_Henriques?=3D [jmhenriques : fc.ul.pt]
Is this legal?

Cheers,

On Wed, Nov 9, 2011 at 10:53 AM, Vijay Kumar Tak takvijay:+:gmail.com
<owner-chemistry.:+:.ccl.net<= /a>> wrote:
>
> Sent to CCL by: "Vijay =A0Kumar Tak" [takvijay=3D=3D=3Dgmail.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> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_= ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_m= essage> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml&= gt; =A0 =A0 =A0http://www.ccl.net/spammers.txt>
>
>



--
Jo=E3o 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 /=A0jmhenriques.:+:.fc.ul.pt
http://intheochem.fc.ul.pt/members/joaoh.html



-=3D This is automatically added to each message by the mailing script =3D-=
To recover the email address of the author of the message, please cha= nge
E-mail to subscribers: CHEMISTRY:+:ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST:+:ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

=A0 =A0 =A0http://www.ccl.net/spammers.txt<= br>
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--001636d34f70d003af04b14ebb49-- From owner-chemistry@ccl.net Wed Nov 9 12:25:00 2011 From: "kalpana krishnaswami kalpuk~~gmail.com" To: CCL Subject: CCL: introducing DISTiL Message-Id: <-45858-111109062724-995-nSm+/52qiA90CcvPXMGZ8Q^^^server.ccl.net> X-Original-From: kalpana krishnaswami Content-Type: multipart/alternative; boundary=Apple-Mail-1--1066556130 Date: Wed, 9 Nov 2011 16:57:07 +0530 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: kalpana krishnaswami [kalpuk(a)gmail.com] --Apple-Mail-1--1066556130 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Colleagues We are happy to announce the public beta version of our technology = platform DISTiL. We invite you to give DISTiL a spin and would = appreciate your feedback.=20 http://distil.metaome.com DISTiL is a powerful semantic data integration and knowledge mining = platform, that allows one to discover and connect data hidden in the = silos of the deep web. An intuitive interface, unique in its simplicity, = allows the user to ask complex questions and find answers within = minutes. The data sources that have been integrated thus far are: ChEBI, = ChEMBL, UniProt, Entrez Gene, OMIM, DrugBank, CTD and PharmGKB. Take a quick tour by watching the demo video = (http://www.metaome.com/demo.htm) or learn more about it from our = website (http://www.metaome.com/distil.htm).=20 Regards Kalpana=20 Kalpana Krishnaswami CEO and Founder Metaome Science Informatics (P) Ltd. email: kalpana(~)metaome.com phone: +919880518472(cell phone) http://www.metaome.com --Apple-Mail-1--1066556130 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii

Dear Colleagues

We are happy to announce the public beta version of our technology platform DISTiL.  We invite you to give DISTiL a spin and would appreciate your feedback. 

    http://distil.metaome.com

DISTiL is a powerful semantic data integration and knowledge mining platform, that allows one to discover and connect data hidden in the silos of the deep web. An intuitive interface, unique in its simplicity, allows the user to ask complex questions and find answers within minutes. The data sources that have been integrated thus far are: ChEBI, ChEMBL, UniProt, Entrez Gene, OMIM, DrugBank, CTD and PharmGKB.

Take a quick tour by watching the demo video (http://www.metaome.com/demo.htm) or learn more about it from our website (http://www.metaome.com/distil.htm). 

Regards

Kalpana 


Kalpana Krishnaswami
CEO and Founder
Metaome Science Informatics (P) Ltd.

email: kalpana(~)metaome.com
phone: +919880518472(cell phone)
http://www.metaome.com

--Apple-Mail-1--1066556130--