From owner-chemistry@ccl.net Tue Mar 30 00:00:21 2010 From: "R Chowdhury crajib2009{:}yahoo.com" To: CCL Subject: CCL:G: Nano-indentation in Gaussian 09W Message-Id: <-41537-100329120233-9163-steYR7b9dvBMAW9QR5Mn3g,+,server.ccl.net> X-Original-From: "R Chowdhury" Date: Mon, 29 Mar 2010 12:02:32 -0400 Sent to CCL by: "R Chowdhury" [crajib2009|a|yahoo.com] Dear CCL experts, I am trying to simulate some phenomenon in Gaussian 09W, which is similar to the experiments using AFM. In reality, during AFM experiments, forces are applied to the set of atoms and displacements/deformations are observed. Is there any possibility to do such virtual experiment using Gaussian, where, forces are applying to a set of atoms in a system (e.g., CNT) and the deformations can be measured. We are specifically for such a computational framework for analyzing DNA and other bio-membranes. Another issue is striking us: could we calcualte the rotary inertia (vibratory) of a molecule while doing frequency analysis. Looking for your kind cooperation and expert advice. Many thanks, Rajib From owner-chemistry@ccl.net Tue Mar 30 00:13:00 2010 From: "V ctor Alejandro Gil Sep lveda victor.gil.sepulveda+*+gmail.com" To: CCL Subject: CCL: Tinker .prm (force field parameters) file specs Message-Id: <-41539-100329074923-17489-8qW4va+Oe/qbU1MzDUodJw-$-server.ccl.net> X-Original-From: "V ctor Alejandro Gil Sep lveda" Date: Mon, 29 Mar 2010 07:49:22 -0400 Sent to CCL by: "V ctor Alejandro Gil Sep lveda" [victor.gil.sepulveda(-)gmail.com] Dear all, We are trying to use the tinker .prm force field parameter files for our minimization software as a standard. The file format seems to be very straightforward , however we don't want to do wrong assumptions. After googling I haven't found the specs anywhere, anyone knows where can I find them? (with specs I mean, type of the atom from char1 to char 6, identifier from char 8 to 10 and so on...) Thanks to all!! Vctor From owner-chemistry@ccl.net Tue Mar 30 00:13:00 2010 From: "Lars Goerigk lars.goerigk * uni-muenster.de" To: CCL Subject: CCL: Applicability of Density Functional Message-Id: <-41538-100329072637-26390-0NrimKqTNnRhLZi9CperXA]=[server.ccl.net> X-Original-From: Lars Goerigk Content-Transfer-Encoding: quoted-printable Content-Type: Text/Plain; charset="windows-1252" Date: Mon, 29 Mar 2010 12:33:58 +0200 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk_._uni-muenster.de] A recent and thorough benchmark of DFs for main group chemistry can be foun= d=20 in J. Chem. Theory Comput. 2010, 6, 107-126. Lars Goerigk.=20 On Thursday 25 March 2010 02:01:29 pm Marcel Swart marcel.swart_-_icrea.es= =20 wrote: > Sent to CCL by: Marcel Swart [marcel.swart * icrea.es] > I think there are a number of good references already available for DFT: >=20 > Density functional theory for transition metals and transition metal > chemistry Chris Cramer and Don Truhlar > Phys. Chem. Chem. Phys., 2009, 11, 10757=9610816 >=20 > Prescription for the design and selection of density functional > approximations: More constraint satisfaction with fewer fits > John Perdew, Adrienn Ruzsinszky, Jianmin Tao, Viktor Staroverov, Gus > Scuseria, and Gabor Csonka J. Chem. Phys. 2005, 123, 062201 >=20 > A Chemist's Guide To Density Functional Theory > Wolfram Koch and Max Holthausen > WIley-VCH, Weinheim, 2000 >=20 > I don't think there is a database where it is stated which program has > which functional, etc. >=20 > Marcel. >=20 > On Mar 25, 2010, at 9:33 AM, willsd,+,appstate.edu wrote: > > I do not think of myself as a novice, but I am still VERY interested in > > the answer(s) to this question. Is there a resource that lists what > > functionals have been developed for which purpose, which basis sets are > > recommended for them (for those of us who are using orbital based DFT), > > and codes where these are implemented? > > Steve Williams >=20 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > dr. Marcel Swart >=20 > ICREA Research Professor at > Institut de Qu=EDmica Computacional > Universitat de Girona >=20 > Parc Cient=EDfic i Tecnol=F2gic > Edifici Jaume Casademont (despatx A-27) > Pic de Peguera 15 > 17003 Girona > Catalunya (Spain) >=20 > tel > +34-972-183240 > fax > +34-972-183241 > e-mail > marcel.swart],[icrea.es > marcel.swart],[udg.edu > web > http://www.marcelswart.eu > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20>=20>=20>=20>=20>=20>=20>=20>=20 From owner-chemistry@ccl.net Tue Mar 30 00:30:00 2010 From: "Lars Goerigk lars.goerigk*uni-muenster.de" To: CCL Subject: CCL: Applicability of Density Functional Message-Id: <-41540-100329072637-26390-aGysaQOCyA0HDksXHJj4Xw===server.ccl.net> X-Original-From: Lars Goerigk Content-Transfer-Encoding: quoted-printable Content-Type: Text/Plain; charset="windows-1252" Date: Mon, 29 Mar 2010 12:33:58 +0200 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk-*-uni-muenster.de] A recent and thorough benchmark of DFs for main group chemistry can be foun= d=20 in J. Chem. Theory Comput. 2010, 6, 107-126. Lars Goerigk.=20 On Thursday 25 March 2010 02:01:29 pm Marcel Swart marcel.swart_-_icrea.es= =20 wrote: > Sent to CCL by: Marcel Swart [marcel.swart * icrea.es] > I think there are a number of good references already available for DFT: >=20 > Density functional theory for transition metals and transition metal > chemistry Chris Cramer and Don Truhlar > Phys. Chem. Chem. Phys., 2009, 11, 10757=9610816 >=20 > Prescription for the design and selection of density functional > approximations: More constraint satisfaction with fewer fits > John Perdew, Adrienn Ruzsinszky, Jianmin Tao, Viktor Staroverov, Gus > Scuseria, and Gabor Csonka J. Chem. Phys. 2005, 123, 062201 >=20 > A Chemist's Guide To Density Functional Theory > Wolfram Koch and Max Holthausen > WIley-VCH, Weinheim, 2000 >=20 > I don't think there is a database where it is stated which program has > which functional, etc. >=20 > Marcel. >=20 > On Mar 25, 2010, at 9:33 AM, willsd,+,appstate.edu wrote: > > I do not think of myself as a novice, but I am still VERY interested in > > the answer(s) to this question. Is there a resource that lists what > > functionals have been developed for which purpose, which basis sets are > > recommended for them (for those of us who are using orbital based DFT), > > and codes where these are implemented? > > Steve Williams >=20 > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > dr. Marcel Swart >=20 > ICREA Research Professor at > Institut de Qu=EDmica Computacional > Universitat de Girona >=20 > Parc Cient=EDfic i Tecnol=F2gic > Edifici Jaume Casademont (despatx A-27) > Pic de Peguera 15 > 17003 Girona > Catalunya (Spain) >=20 > tel > +34-972-183240 > fax > +34-972-183241 > e-mail > marcel.swart],[icrea.es > marcel.swart],[udg.edu > web > http://www.marcelswart.eu > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20>=20>=20>=20>=20>=20>=20>=20>=20 From owner-chemistry@ccl.net Tue Mar 30 01:05:00 2010 From: "Close, David M. CLOSED^-^mail.etsu.edu" To: CCL Subject: CCL: Spin density distribution Message-Id: <-41541-100326163238-14606-c0A+02B88kAoo0HagHVThg_-_server.ccl.net> X-Original-From: "Close, David M." Content-Class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CACD1F.58C805B7" Date: Tue, 30 Mar 2010 16:03:05 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." 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11-14 Message-Id: <-41542-100329220704-9965-K2hoe7hUw2ThGQPTJjYQKg[]server.ccl.net> X-Original-From: "Stephan Irle" Date: Mon, 29 Mar 2010 22:07:03 -0400 Sent to CCL by: "Stephan Irle" [stephan.irle : gmail.com] We invite you to participate in the 7th Thai Summer School in Computational Chemistry with DFTB as the focus of the workshop. The venue will be held at Kasetsart University, more specifically the Kampangsaen Campus. This site is roughly 50-60 km from Bangkok in the city of Nakorn Pathom (ancient city around 100 A.D). We expect between 60-80 students, mostly from Thailand and other countries in SE Asia, but participants from any region are welcome to attend. The dates are set for October 11 14 (Monday - Thursday). The workshop will consist of a series of lectures and two half-day lab courses with hands-on training in DFTB calculations. Invited speakers are: - Dr. Balint Aradi (Bremen Center for Computational Materials Sciences, Germany), DFTB calculations for periodic systems - Prof. Qiang Cui (University of Wisconsin, Madison, U.S.A.), SCC/MM in biological systems with CHARMM - Prof. Marcus Elstner (University of Karlsruhe, Germany), DFTB method and performance - Prof. Thomas Heine (Jacobs University, Bremen, Germany), BOMD and/or CPMD with DFTB and computational environmental materials science - Prof. Stephan Irle (Nagoya University, Japan), Study of erosion processes using DFTB/MD - Dr. Jacek Jakowski (Oak Ridge National Laboratories, TN, U.S.A.), Liouville-von Neumann dynamics - Dr. Alister Page (Fukui Institute for Fundamental Chemistry, Kyoto University, Japan), Simulation of nanoscale self-assembly processes using DFTB/MD - Prof. Henryk Witek (National Chiao Tung University, Hsinchu, Taiwan), Modeling vibrational spectra with SCC-DFTB We will release details on the workshop on a special website shortly. Meanwhile, you can send inquiries to sirle!^!iar.nagoya-u.ac.jp We hope to see you in Thailand in October. Stephan Irle Vudhichai Parasuk Henryk Witek (Organizers) From owner-chemistry@ccl.net Tue Mar 30 02:35:00 2010 From: "Haibin Scopus lihb734^yahoo.com" To: CCL Subject: CCL:G: restarting a job Message-Id: <-41543-100329070115-11909-dDy4Gy3Qu10Luiyeg/q9Ng*server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-1053066595-1269856867=:76986" Date: Mon, 29 Mar 2010 03:01:07 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734++yahoo.com] --0-1053066595-1269856867=:76986 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sir: =A0=A0 If you are using G09, you can use Restart Keywords to realize your p= urpose. Restart have become a keyword, not a optioin. =A0 Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734 : nenu.edu.cn; lihb734 : yahoo.com http://www.nenu.edu.cn --- On Fri, 3/26/10, gaurav panwar gauravniperpi,gmail.com wrote: > From: gaurav panwar gauravniperpi,gmail.com Subject: CCL:G: restarting a job To: "Li, Hai-Bin " Date: Friday, March 26, 2010, 10:23 AM Dear CCL members,=20 =A0=A0=A0 How we can restart a born-Oppenheimer molecular dynamics(BOMD) jo= b in gaussian using checkpoint file. =0A=0A=0A --0-1053066595-1269856867=:76986 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A=0A --0-1053066595-1269856867=:76986-- From owner-chemistry@ccl.net Tue Mar 30 02:58:00 2010 From: "may abdelghani may01dz%yahoo.fr" To: CCL Subject: CCL: ADF2Molden and Xaim programs Message-Id: <-41544-100326143500-22029-Z14ZLPry3+EE7fzEMGp6rw^_^server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-649279102-1269628494=:33869" Date: Tue, 30 Mar 2010 01:34:54 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz a yahoo.fr] --0-649279102-1269628494=:33869 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable dear CCLers,First of all, I look for ADF2Molden program, because I=0Adid no= t find in the web. Second things and I would like to know if some one=0Ains= tall Xaim program on SuSe 10.3; because I got this message error: =0A=0A./X= aim: error while loading shared libraries: libXm.so.3:=0Acannot open shared= object file: No such file or directory=C2=A0 may abdelghani=09Laboratoire de Chimie et Chimie de l=E2=80=99Environnement= , Universit=C3=A9 de Batna 05000, Alg=C3=A9rie =0A=0A=0A --0-649279102-1269628494=:33869 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear Sir:
   If you are using G09, you can use Restart Keywords to rea= lize your purpose. Restart have become a keyword, not a optioin.
 
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734 : nenu.edu.cn; lihb734 : yahoo.com
http://www.n= enu.edu.cn


--- On Fri, 3/26/10, gaurav panwar gauravniperpi= ,gmail.com <owner-chemistry : ccl.net> wrote:

From: gaurav panwar gauravniperpi,gmail.com <o= wner-chemistry : ccl.net>
Subject: CCL:G: restarting a job
To: "Li, = Hai-Bin " <lihb734 : yahoo.com>
Date: Friday, March 26, 2010= , 10:23 AM

Dear CCL members,
    How we can= restart a born-Oppenheimer molecular dynamics(BOMD) job in gaussian using = checkpoint file.



=0A=0A=0A=0A=0A --0-649279102-1269628494=:33869-- From owner-chemistry@ccl.net Tue Mar 30 03:33:00 2010 From: "=?ISO-8859-1?B?Vu1jdG9y?= victor.gil.sepulveda-#-gmail.com" To: CCL Subject: CCL: Tinker .prm (force field parameters) file specs Message-Id: <-41545-100329132243-50132-OzHR9xD+IVoTF4Ip2ROj2w()server.ccl.net> X-Original-From: =?ISO-8859-1?B?Vu1jdG9y?= Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 29 Mar 2010 18:52:56 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?B?Vu1jdG9y?= [victor.gil.sepulveda,+,gmail.com] Dear all, We are trying to use the tinker .prm force field parameter files for our minimization software as a standard. The file format seems to be very straightforward , however we don't want to do wrong assumptions. After googling I haven't found the specs anywhere, anyone knows where can I find them? (with specs I mean, type of the atom from char1 to char 6, identifier > from char 8 to 10 and so on...) Thanks to all!! Victor --=20 V=EDctor Gil Sep=FAlveda E. Informatica - FIB - UPC From owner-chemistry@ccl.net Tue Mar 30 03:37:00 2010 From: "Val Gillet v.gillet||sheffield.ac.uk" To: CCL Subject: CCL: Fifth Joint Sheffield Conference on Chemoinformatics Message-Id: <-41546-100329035455-1852-D01zSfnM0pHk4dq0iERBgw-*-server.ccl.net> X-Original-From: "Val Gillet" Date: Mon, 29 Mar 2010 03:54:51 -0400 Sent to CCL by: "Val Gillet" [v.gillet---sheffield.ac.uk] Fifth Joint Sheffield Conference on Chemoinformatics University of Sheffield, UK 13th-15th July 2010 http://cisrg.shef.ac.uk/shef2010/ Note that the early bird registration deadline in fast approaching - April 9th. Registrations after this date will attract a higher fee. Organised on behalf of the Molecular Graphics and Modelling Society and the Chemical Structure Association Trust. From owner-chemistry@ccl.net Tue Mar 30 04:08:01 2010 From: "Anton Nizovtsev nanto#,#mail.ru" To: CCL Subject: CCL: Oscillator strength Message-Id: <-41547-100329064658-6106-70BBs2rRWWfr8XfrM1JYMw[-]server.ccl.net> X-Original-From: "Anton Nizovtsev" Date: Mon, 29 Mar 2010 06:46:57 -0400 Sent to CCL by: "Anton Nizovtsev" [nanto^-^mail.ru] Suppose there are two molecules in its singlet ground states separated at several angstroms (5, for example). I want to calculate excitation energy and oscillator strength for transition between ground state of such complex and excited state corresponding simultaneous S0-T1 transitions of each molecular fragment. Is it possible to perform? Which methods are suitable for this problem in quantum chemical programs? Thanks in advance Anton nanto_+_mail.ru From owner-chemistry@ccl.net Tue Mar 30 08:29:01 2010 From: "Raj Thakur rajthakuor=-=gmail.com" To: CCL Subject: CCL: any software to draw schlegel diagrams of water clusters? Message-Id: <-41548-100328152010-23779-pzT5OgVGz/sw5S9TD+XpSQ ~ server.ccl.net> X-Original-From: Raj Thakur Content-Type: multipart/alternative; boundary=0016e648d94452733f0482dfd424 Date: Sun, 28 Mar 2010 22:35:58 +0500 MIME-Version: 1.0 Sent to CCL by: Raj Thakur [rajthakuor**gmail.com] --0016e648d94452733f0482dfd424 Content-Type: text/plain; charset=ISO-8859-1 Dear Sir/madam, Can you please tell me which graphical software can be used to draw schlegel diagram of dodecahedron water cluster. Best regards, raj --0016e648d94452733f0482dfd424 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Sir/madam, Can you please tell me which graphical softwar= e=A0can be=A0used to draw schlegel diagram=A0 of dodecahedron water cluster= .=A0

Best regards,
raj
--0016e648d94452733f0482dfd424-- From owner-chemistry@ccl.net Tue Mar 30 09:04:00 2010 From: "Zhou Panwang pwzhou]![gmail.com" To: CCL Subject: CCL:G: restarting a job Message-Id: <-41549-100330044514-32303-vKz3Avc1cNLPw7f9I58+OQ..server.ccl.net> X-Original-From: Zhou Panwang Content-Type: multipart/alternative; boundary=000e0cd11604fdc4a104830034aa Date: Tue, 30 Mar 2010 16:13:09 +0800 MIME-Version: 1.0 Sent to CCL by: Zhou Panwang [pwzhou],[gmail.com] --000e0cd11604fdc4a104830034aa Content-Type: text/plain; charset=ISO-8859-1 Yes, that's right. However, you need also the rwf file expect for the chk file in G09. 2010/3/29 Haibin Scopus lihb734^yahoo.com > > Dear Sir: > If you are using G09, you can use Restart Keywords to realize your > purpose. Restart have become a keyword, not a optioin. > > ------------------------------ > ------------------------------ > *Haibin Li* > Institute of Functional Material Chemistry, Faculty of Chemistry > *Northeast Normal University* > changchun, Jilin, 130024 PR CHINA > > E-mail: lihb734]^[nenu.edu.cn; lihb734]^[yahoo.com > http://www.nenu.edu.cn > > > --- On *Fri, 3/26/10, gaurav panwar gauravniperpi,gmail.com > * wrote: > > > From: gaurav panwar gauravniperpi,gmail.com > Subject: CCL:G: restarting a job > To: "Li, Hai-Bin " > Date: Friday, March 26, 2010, 10:23 AM > > Dear CCL members, > How we can restart a born-Oppenheimer molecular dynamics(BOMD) job in > gaussian using checkpoint file. > > > > -- ======================================== Panwang Zhou State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences. Tel: 0411-84379195 Fax: 0411-84675584 ======================================== --000e0cd11604fdc4a104830034aa Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Yes, that's right. However, you need also the rwf file expect for the c= hk file in G09.

2010/3/29 Haibin Scopus l= ihb734^yahoo.com <owner-chemistry .. ccl.net>
dear CCLers,

First of all, I look for ADF2Molden program, because I=0Ad= id not find in the web. Second things and I would like to know if some one= =0Ainstall Xaim program on SuSe 10.3; because I got this message error:

=0A=0A

./Xaim: error whil= e loading shared libraries: libXm.so.3:=0Acannot open shared object file: N= o such file or directory=C2=A0


may abdelghani=09
Laboratoire de Chimie et Chimie de l=E2=80=99Environnement, Universit= =C3=A9 de Batna 05000, Alg=C3=A9rie

Dear Sir:
=A0=A0 If you are using G09, you can use Restart Keywords to realize y= our purpose. Restart have become a keyword, not a optioin.
=A0
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR CHINA
<= br>E-mail: lihb734]^[nenu.= edu.cn; lihb734]^[yahoo.= com
http://www.nenu.edu.cn=


--- On Fri, 3/26/10, gaurav panwar gauravniperpi,gmail.com <owner-chemis= try]^[ccl.net> = wrote:

From: gaurav panwar gauravniperpi,gmail.com <owner-chemistry]^[ccl.net>
Subject: CCL:G: restarting a job
To: "Li, Hai-Bin " <lihb73= 4]^[yahoo.com>
Dat= e: Friday, March 26, 2010, 10:23 AM

Dear CCL members,
=A0=A0=A0 How we can restart a born-Oppenheimer = molecular dynamics(BOMD) job in gaussian using checkpoint file.






--
=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Panwang Zhou
State Key Laboratory of M= olecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chine= se Academy of Sciences.
Tel: 0411-84379195 Fax: 0411-84675584
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D

--000e0cd11604fdc4a104830034aa-- From owner-chemistry@ccl.net Tue Mar 30 09:39:00 2010 From: "Alexander Bagaturyants bagaturyants%x%gmail.com" To: CCL Subject: CCL:G: Oscillator strength Message-Id: <-41550-100330074336-20785-1L5tyEvjIxRplCu0C92Fiw!=!server.ccl.net> X-Original-From: "Alexander Bagaturyants" Content-Language: ru Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 30 Mar 2010 14:36:17 +0400 MIME-Version: 1.0 Sent to CCL by: "Alexander Bagaturyants" [bagaturyants a gmail.com] Dear Anton, The answer depends on what you mean under "simultaneous S0-T1 transitions of each molecular fragment". If you consider that the transition in the complex must be a linear combination of states like A*(T1)B(S0) + A(S0)B*(T1) or A*B - AB*, this is one thing; to calculate such a state, you should just consider your complex in the same way as an isolated component. I believe that the transition energy in the complex will be almost the same as in the isolated component, and the two states (A*B + AB* or A*B - AB*) will be near degenerate. The state will have the T1 symmetry. However, if you is interested in the state that corresponds to the simultaneous S0-T1 transition in both components, you must consider the state A*(T1)B*(T1), which is somewhat more complicated. First, the energy of this state must be about twice as large as the energy of the transition in the isolated component. So you must consider many excited states in order to locate the desired energy range. Next, you will get three different spin states (again, near degenerate) for such a configuration, singlet, triplet, and quintet. You may use any available QC program, like free GAMESS, Orca, etc., or commercial Gaussian, Turbomole, etc. Happy calculations Best regards, Prof. Alexander A. Bagatur'yants Photochemistry Center Russian Academy of Sciences ul. Novatorov 7a Moscow 119421 Russia Phone: +7(495)9362588 (office) +7(916)5317022 (mobile) Fax: +7(495)9361255 e-mail: sasha],[photonics.ru bagaturyants],[gmail.com -----Original Message----- > From: owner-chemistry+sasha==photonics.ru],[ccl.net [mailto:owner-chemistry+sasha==photonics.ru],[ccl.net] On Behalf Of Anton Nizovtsev nanto#,#mail.ru Sent: Monday, March 29, 2010 2:47 PM To: Bagaturyants, Alexander A. Subject: CCL: Oscillator strength Sent to CCL by: "Anton Nizovtsev" [nanto^-^mail.ru] Suppose there are two molecules in its singlet ground states separated at several angstroms (5, for example). I want to calculate excitation energy and oscillator strength for transition between ground state of such complex and excited state corresponding simultaneous S0-T1 transitions of each molecular fragment. Is it possible to perform? Which methods are suitable for this problem in quantum chemical programs? Thanks in advance Anton nanto],[mail.ruhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Mar 30 11:12:01 2010 From: "Jan Labanowski jasienku%a%gmail.com" To: CCL Subject: CCL: Emerging Technologies in Computational Chemistry Award Symposium - Boston ACS Meeting Message-Id: <-41551-100330103032-26468-7qYS4o1cQqV8XrgTJXNjBA**server.ccl.net> X-Original-From: Jan Labanowski Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 30 Mar 2010 09:30:15 -0400 MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [jasienku]=[gmail.com] I was asked to post a reminder. Submit your abstract NOW!!! (Please... {:-)}. Jan Labanowski CCL Manager ---------- Forwarded message ---------- > From: Curt Breneman brenec]![rpi.edu Date: Wed, Mar 17, 2010 at 9:08 PM Subject: CCL: Emerging Technologies in Computational Chemistry Award Symposium - Boston ACS Meeting To: "Labanowski, Jan K " Call for Papers: 2010 Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Boston, MA Aug. 22-26 2010 >>>> Note: The Deadline for COMP Abstracts for the Boston meeting is March 20th, 2010 <<<< $1,000 prize to be awarded at the ACS national meeting, Boston, MA. In cooperation with Schrodinger, Inc, the Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Boston, MA, Aug. 22-26 2010. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated at the meeting by a panel of experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications and software development. Schrodinger, Inc., sponsors a $1,000 prize for the best talk at the symposium. All are invited to participate. To take part, it is necessary to submit a regular short ACS abstract the PACS system. It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Long abstracts must be sent by e-mail to: Prof. Curt M. Breneman Chair, ACS Division of Computers in Chemistry Acting Head, RPI Department of Chemistry and Chemical Biology Brenec_at_rpi_dot_edu From owner-chemistry@ccl.net Tue Mar 30 12:46:01 2010 From: "Radoslaw Kaminski rkaminski.rk|gmail.com" To: CCL Subject: CCL: ADF2Molden and Xaim programs Message-Id: <-41552-100330120221-16105-wlj79LMFI3trGquUo5V6aQ===server.ccl.net> X-Original-From: Radoslaw Kaminski Content-Type: multipart/alternative; boundary=00148532613d3f41a00483060455 Date: Tue, 30 Mar 2010 11:09:31 -0400 MIME-Version: 1.0 Sent to CCL by: Radoslaw Kaminski [rkaminski.rk-x-gmail.com] --00148532613d3f41a00483060455 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi For ADF2Molden try to write Anatoliy Volkov from Department of Chemistry, Middle Tennessee State University, USA. It's simple Fortran 77 code. As far as I'm concerned it doesn't work with frozen cores in ADF but you can alway= s modify it. Cheers, Radek 2010/3/29 may abdelghani may01dz%yahoo.fr > dear CCLers, > > First of all, I look for ADF2Molden program, because I did not find in th= e > web. Second things and I would like to know if some one install Xaim prog= ram > on SuSe 10.3; because I got this message error: > > ./Xaim: error while loading shared libraries: libXm.so.3: cannot open > shared object file: No such file or directory > > may abdelghani > Laboratoire de Chimie et Chimie de l=92Environnement, Universit=E9 de Bat= na > 05000, Alg=E9rie > > --00148532613d3f41a00483060455 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi

For ADF2Molden try to write Anatoliy Volkov from Department of Ch= emistry, Middle Tennessee State University, USA. It's simple Fortran 77= code. As far as I'm concerned it doesn't work with frozen cores in= ADF but you can always modify it.

Cheers,

Radek


2010/3/29 ma= y abdelghani may01dz%yahoo.fr <owner-chemistry^^^ccl.net= >
dear CCLers,

First of all, I look for ADF2Mold= en program, because I did not find in the web. Second things and I would like to know if some one install Xaim program on SuSe 10.3; because I got this message error:

./Xaim: error while loading shared libraries: libX= m.so.3: cannot open shared object file: No such file or directory=A0


may abdelghani
Laboratoire de = Chimie et Chimie de l=92Environnement, Universit=E9 de Batna 05000, Alg=E9r= ie


--00148532613d3f41a00483060455-- From owner-chemistry@ccl.net Tue Mar 30 14:38:00 2010 From: "Prof. Curt M. Breneman brenec^^rpi.edu" To: CCL Subject: CCL: Emerging Technologies in Computational Chemistry Award Symposium - Boston ACS Meeting Message-Id: <-41553-100330131935-28131-6jNyYKey9ac9CeyzS7ZOTw||server.ccl.net> X-Original-From: "Prof. Curt M. Breneman" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 30 Mar 2010 13:19:09 -0400 MIME-Version: 1.0 Sent to CCL by: "Prof. Curt M. Breneman" [brenec,+,rpi.edu] Dear potential Emerging Technologies in Computational Chemistry contestants - Please note that the PACS deadline date is March 30 - today! We will accept entries into the Symposium up until PACS closes this evening. Note - the March 20th deadline date listed below has been extended. Cheers, Curt Breneman Chair, ACS COMP Division Acting Head, RPI Chemistry -----Original Message----- > From: owner-chemistry+brenec==rpi.edu_-_ccl.net [mailto:owner-chemistry+brenec==rpi.edu_-_ccl.net] On Behalf Of Jan Labanowski jasienku%a%gmail.com Sent: Tuesday, March 30, 2010 9:30 AM To: Breneman, Curt Subject: CCL: Emerging Technologies in Computational Chemistry Award Symposium - Boston ACS Meeting Sent to CCL by: Jan Labanowski [jasienku]=[gmail.com] I was asked to post a reminder. Submit your abstract NOW!!! (Please... {:-)}. Jan Labanowski CCL Manager ---------- Forwarded message ---------- > From: Curt Breneman brenec]![rpi.edu Date: Wed, Mar 17, 2010 at 9:08 PM Subject: CCL: Emerging Technologies in Computational Chemistry Award Symposium - Boston ACS Meeting To: "Labanowski, Jan K " Call for Papers: 2010 Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Boston, MA Aug. 22-26 2010 >>>> Note: The Deadline for COMP Abstracts for the Boston meeting is March 20th, 2010 <<<< $1,000 prize to be awarded at the ACS national meeting, Boston, MA. In cooperation with Schrodinger, Inc, the Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Boston, MA, Aug. 22-26 2010. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated at the meeting by a panel of experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications and software development. Schrodinger, Inc., sponsors a $1,000 prize for the best talk at the symposium. All are invited to participate. To take part, it is necessary to submit a regular short ACS abstract the PACS system. It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Long abstracts must be sent by e-mail to: Prof. Curt M. Breneman Chair, ACS Division of Computers in Chemistry Acting Head, RPI Department of Chemistry and Chemical Biology Brenec_at_rpi_dot_eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Mar 30 15:12:00 2010 From: "Sumit Gupta sugupta^-^nvidia.com" To: CCL Subject: CCL: Announce: Several MD / QC codes available for GPUs Message-Id: <-41554-100330135726-14065-r3AiRm4MFdn8CpDTvPF7/Q/a\server.ccl.net> X-Original-From: "Sumit Gupta" Date: Tue, 30 Mar 2010 13:57:25 -0400 Sent to CCL by: "Sumit Gupta" [sugupta/a\nvidia.com] Dear CCL community, We are happy to announce that several molecular dynamics and quantum chemistry software are now available on GPUs. These are listed at: http://www.nvidia.com/object/tesla_bio_workbench.html The software includes AMBER, ABINIT (based on BigDFT), ACEMD, GROMACS, GROMOS, HOOMD, LAMMPS, NAMD, TeraChem, VMD. For docking, the HEX protein-protein docking software is available too. Some of these like ABINIT, GROMOS, and HEX are still not linked from the link above but can be found at: ABINIT http://www.abinit.org/ uses BigDFT http://inac.cea.fr/L_Sim/BigDFT/ GROMOS http://code.google.com/p/gpugromos/ HEX http://www.loria.fr/~ritchied/hex/ Please feel free to contact me if you have questions. Regards Sumit sumitg AT nvidia com