From owner-chemistry@ccl.net Fri Nov 21 05:48:02 2008 From: "gnli gnli|*|dicp.ac.cn" To: CCL Subject: CCL:G: does Gaussian can do ECD calculation witn diabatic representation Message-Id: <-38126-081121022616-11542-yrRxjbvJtcRwTJeHponNoQ-#-server.ccl.net> X-Original-From: "gnli" Content-Type: multipart/alternative; boundary="----=_NextPart_000_002A_01C94BED.89A60120" Date: Fri, 21 Nov 2008 15:26:31 +0800 MIME-Version: 1.0 Sent to CCL by: "gnli" [gnli . dicp.ac.cn] This is a multi-part message in MIME format. ------=_NextPart_000_002A_01C94BED.89A60120 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear CCLer, Dose anyone know If Gaussian can do diabatic calculation for electronic circular dichroism spectra for isotopic substituted chiral molecules? Because I cann't get the ECD for isotopic substituted chiral system under Born-Oppenheimer approximation. If it can do this, which key word needed to define the input file? best wishes Guanna Li gnli|a|dicp.ac.cn ------=_NextPart_000_002A_01C94BED.89A60120 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = CCLer,

Dose anyone know If Gaussian = can do diabatic calculation for electronic circular dichroism spectra for isotopic = substituted chiral molecules? Because I cann’t get the ECD for isotopic = substituted chiral system under Born-Oppenheimer = approximation.

If it can do this, which key = word needed to define the input file?

 

best wishes
Guanna Li
gnli|a|dicp.ac.cn



 

------=_NextPart_000_002A_01C94BED.89A60120-- From owner-chemistry@ccl.net Fri Nov 21 05:51:01 2008 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas*|*chem.elte.hu" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-38127-081121050132-28978-EZc6uatuoOj4crhQYtWZvw]|[server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 21 Nov 2008 11:00:43 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas-,-chem.elte.hu] Hi! Are you sure that the checkpoint file created by the previous run is accessible? Is it in the same place where the log file resides? Also Are you sure that the job completed ate least one optimization step? Search in the first output for "Step number". If you cannot find it than the regular restart won't work for you. In this case you have to be able to complete at least one optimization cycle in each run and restart it from the checkpoint file. You need at least that amount of CPU time available for the job. Best wishes, Odon On Fri, 2008-11-21 at 06:39 +0900, Neha Gandhi n.gandhiau]|[gmail.com wrote: > Hi Christos, > > It didnot work. Here is my restart file and log file.. > > > %RWF=/short/j93/,-1 > %NoSave > %chk=molecule.chk > %Mem=2GB > %NProc=4 > #P hf/6-31G* Opt=(VTight,CalcFC,restart,maxcyc=100) scf(Conver=8) Freq > Test nosymm > > The o/p log file is > > Leave Link 1 at Fri Nov 21 08:37:48 2008, MaxMem= 268435456 cpu: > 0.7 > (Enter /opt/gaussian/g03e01/g03/l103.exe) > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Restoring state from the checkpoint file "molecule.chk". > FileIO operation on non-existent file. > FileIO: IOper= 2 IFilNo(1)= -997 Len= 380012 IPos= 0 > Q=***************** > > > dumping /fiocom/, unit = 1 NFiles = 19 SizExt = 524288 WInBlk = > 2048 > defal = T LstWrd = 9854976 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 > 508 522 536 > Base 464896 434176 430080 47104 9330688 > 432128 460800 600064 > End 493568 438272 432128 428032 9854976 > 432158 464210 2054429 > End1 493568 438272 432128 428032 9854976 > 434176 464896 2056192 > Wr Pntr 448512 434176 430080 47104 600064 > 432158 464210 2054429 > Rd Pntr 448512 434176 430280 427116 600064 > 432128 460800 600064 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 2048 > defal = T LstWrd = 65536 FType=2 FMxFil=10000 > > Number 0 > Base 40960 > End 65536 > End1 65536 > Wr Pntr 40960 > Rd Pntr 40960 > Length 24576 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > Any further help? > Regards, > Neha > > 2008/11/20 Christos Kefalidis kefalidi^-^chem.auth.gr > > > Sent to CCL by: Christos Kefalidis [kefalidi#%#chem.auth.gr] > Dear Neha, > You should try the below sequence of keywords: > > %chk=penta.chk > %Mem=2GB > %NProc=4 > #p hf/6-31g(d) opt=(calcfc,vtight,restart,maxcyc=100) > scf(Conver=8) freq nosymm test > > Hope this will help you. > > Christos > > > ?????? ?????? ??? "Neha S Gandhi n.gandhiau[#]gmail.com" > : > > > Sent to CCL by: "Neha S > Gandhi" [n.gandhiau,,gmail.com] > Hi All, > > I am running Gaussian job as below: > > %chk=penta.chk > %Mem=2GB > %NProc=4 > > #P hf/6-31G* Opt=(VTight,CalcFC) Freq SCF(Conver=8) > Test nosymm > > The walltime exceeds and I need to restart the job. > How do I restart. When I restart (based on previous > mailing list) I get the same errors. > > dumping /fiocom/, unit = 2 NFiles = 8 SizExt = > 0 WInBlk = 2048 > defal = F LstWrd = 5763072 > FType=2 FMxFil=10000 > > Number 0 508 522 536 > 538 634 670 998 > Base 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > End 5763072 50078 52936 4810502 > 5762012 3858992 50048 50178 > End1 5763072 50078 52936 4810502 > 5762012 3858992 50048 50178 > Wr Pntr 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > Rd Pntr 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > Length 1060 30 2758 951510 > 951510 3806056 9088 100 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = > 524288 WInBlk = 2048 > defal = T LstWrd = 65536 > FType=2 FMxFil=10000 > > Number 0 > Base 40960 > End 65536 > End1 65536 > Wr Pntr 40960 > Rd Pntr 40960 > Length 24576 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > I tried following keywords with no luck. > %chk=penta.chk > %Mem=2GB > %NProc=4 > #p hf/6-31g(d) opt=(calcfc,vtight,restart) > scf(Conver=8) freq density=(current,checkpoint)nosymm > geom=check test > > Regards > > > > > > > > > -- > Christos E. Kefalidis, > PhD Candidate, > Research Group of Prof. Tsipis, > Laboratory of Applied Quantum Chemistry, > Department of Chemistry, > Aristotle University of Thessaloniki, > GREECE > > > > - This is automatically added to each message by the mailing > script - > E-mail to subscribers: CHEMISTRY- -ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net or use> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > > > > > -- > Regards, > Neha Gandhi, > School of Biomedical Sciences, > Curtin University of Technology, > GPO Box U1987 Perth, > Western Australia 6845 -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Fri Nov 21 07:52:01 2008 From: "Robert Kolakowski rkolakow()rci.rutgers.edu" To: CCL Subject: CCL: LUMO Mapping Message-Id: <-38128-081121074944-31484-n/neTkqthkc5jxkRZn0YuQ]-[server.ccl.net> X-Original-From: "Robert Kolakowski" Date: Fri, 21 Nov 2008 07:49:40 -0500 Sent to CCL by: "Robert Kolakowski" [rkolakow[a]rci.rutgers.edu] Dear Colleagues, I am looking for a way to quantitatively measure the asymmetry in LUMO orbitals e.g. an olefin's p orbitals that have more electron density on one face. Does anyone have information on LUMO mapping, like key references and or programs that can do this? Cheers, Robert Kolakowski Department of Chemistry and Chemical Biology Rutgers, New Brunwick the State University of NJ From owner-chemistry@ccl.net Fri Nov 21 09:17:00 2008 From: "Ionescu Sorana sorana/./gw-chimie.math.unibuc.ro" To: CCL Subject: CCL:G: ECD Message-Id: <-38129-081121073024-29116-XFmqvb1kHyxRkJjJwGaucQ*server.ccl.net> X-Original-From: Ionescu Sorana Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 21 Nov 2008 12:53:27 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Ionescu Sorana [sorana- -gw-chimie.math.unibuc.ro] hi all, i have a question relative to the ecd calculation in gaussian. is it possible to calculate also an induced cd spectrum of a host-guest complex between, for instance, an achiral ligand and a cyclodextrin? i am interested whether the calculated ecd spectrum of the complex at its optimised geometry is indeed the real induced cd spectrum or not. and if not, which would the procedure be. thanks a lot! cheers, sorana -- Dr. Sorana IONESCU Assistant Professor Department of Physical Chemistry University of Bucharest Bd. Regina Elisabeta 4-12, 030018 Bucharest, Romania Phone: (+)40.21.314.35.08/room 2173 Fax: (+)40.21.315.92.49 e-mail: sorana__gw-chimie.math.unibuc.ro; sorana__icf.ro http://gw-chimie.math.unibuc.ro From owner-chemistry@ccl.net Fri Nov 21 09:51:01 2008 From: "Rajagopalan S. r.subramanian]|[ipc.uni-stuttgart.de" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-38130-081121092045-4534-YaXZhadrSltCN3UFOQTtwg!^!server.ccl.net> X-Original-From: "Rajagopalan S." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 21 Nov 2008 14:43:58 +0100 MIME-Version: 1.0 Sent to CCL by: "Rajagopalan S." [r.subramanian{:}ipc.uni-stuttgart.de] Hi, Also it is safe to optimize first (dont use 'freq')... and then make a 'freq' calculation from optimized coordinates. check your log file--whether the structure is optimized... In G03 you cannot restart analytical 'freq'. raj Neha Gandhi n.gandhiau]|[gmail.com wrote: > Hi Christos, > > It didnot work. Here is my restart file and log file.. > > > %RWF=/short/j93/,-1 > %NoSave > %chk=molecule.chk > %Mem=2GB > %NProc=4 > #P hf/6-31G* Opt=(VTight,CalcFC,restart,maxcyc=100) scf(Conver=8) Freq > Test nosymm > > The o/p log file is > > Leave Link 1 at Fri Nov 21 08:37:48 2008, MaxMem= 268435456 > cpu: 0.7 > (Enter /opt/gaussian/g03e01/g03/l103.exe) > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Restoring state from the checkpoint file "molecule.chk". > FileIO operation on non-existent file. > FileIO: IOper= 2 IFilNo(1)= -997 Len= 380012 IPos= 0 > Q=***************** > > > dumping /fiocom/, unit = 1 NFiles = 19 SizExt = 524288 WInBlk > = 2048 > defal = T LstWrd = 9854976 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 > 508 522 536 > Base 464896 434176 430080 47104 9330688 > 432128 460800 600064 > End 493568 438272 432128 428032 9854976 > 432158 464210 2054429 > End1 493568 438272 432128 428032 9854976 > 434176 464896 2056192 > Wr Pntr 448512 434176 430080 47104 600064 > 432158 464210 2054429 > Rd Pntr 448512 434176 430280 427116 600064 > 432128 460800 600064 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk > = 2048 > defal = T LstWrd = 65536 FType=2 FMxFil=10000 > > Number 0 > Base 40960 > End 65536 > End1 65536 > Wr Pntr 40960 > Rd Pntr 40960 > Length 24576 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > Any further help? > Regards, > Neha > > 2008/11/20 Christos Kefalidis kefalidi^-^chem.auth.gr > > > > > Sent to CCL by: Christos Kefalidis [kefalidi#%#chem.auth.gr > ] > Dear Neha, > You should try the below sequence of keywords: > > %chk=penta.chk > %Mem=2GB > %NProc=4 > #p hf/6-31g(d) opt=(calcfc,vtight,restart,maxcyc=100) > scf(Conver=8) freq nosymm test > > Hope this will help you. > > Christos > > > ?????? ?????? ??? "Neha S Gandhi n.gandhiau[#]gmail.com > " >: > > > Sent to CCL by: "Neha S Gandhi" [n.gandhiau,,gmail.com > ] > Hi All, > > I am running Gaussian job as below: > > %chk=penta.chk > %Mem=2GB > %NProc=4 > > #P hf/6-31G* Opt=(VTight,CalcFC) Freq SCF(Conver=8) Test nosymm > > The walltime exceeds and I need to restart the job. How do I > restart. When I restart (based on previous mailing list) I > get the same errors. > > dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 > WInBlk = 2048 > defal = F LstWrd = 5763072 FType=2 > FMxFil=10000 > > Number 0 508 522 536 > 538 634 670 998 > Base 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > End 5763072 50078 52936 4810502 > 5762012 3858992 50048 50178 > End1 5763072 50078 52936 4810502 > 5762012 3858992 50048 50178 > Wr Pntr 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > Rd Pntr 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > Length 1060 30 2758 951510 > 951510 3806056 9088 100 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 > WInBlk = 2048 > defal = T LstWrd = 65536 FType=2 > FMxFil=10000 > > Number 0 > Base 40960 > End 65536 > End1 65536 > Wr Pntr 40960 > Rd Pntr 40960 > Length 24576 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > I tried following keywords with no luck. > %chk=penta.chk > %Mem=2GB > %NProc=4 > #p hf/6-31g(d) opt=(calcfc,vtight,restart) scf(Conver=8) freq > density=(current,checkpoint)nosymm geom=check test > > Regards > > > > > > > > > -- > Christos E. Kefalidis, > PhD Candidate, > Research Group of Prof. Tsipis, > Laboratory of Applied Quantum Chemistry, > Department of Chemistry, > Aristotle University of Thessaloniki, > GREECE > > > > - This is automatically added to each message by the mailing script - > > > > > E-mail to subscribers: CHEMISTRY- -ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net > or use> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > > > > -- > Regards, > Neha Gandhi, > School of Biomedical Sciences, > Curtin University of Technology, > GPO Box U1987 Perth, > Western Australia 6845 From owner-chemistry@ccl.net Fri Nov 21 10:45:01 2008 From: "Wendy A Warr wendy-*-warr.com" To: CCL Subject: CCL: Collaborative Drug Discovery Receives Gates Foundation Grant Message-Id: <-38131-081121103925-27508-hG58VXazQpuDwbExVCaUvw{=}server.ccl.net> X-Original-From: "Wendy A Warr" Date: Fri, 21 Nov 2008 10:39:21 -0500 Sent to CCL by: "Wendy A Warr" [wendy+*+warr.com] Collaborative Drug Discovery Receives Gates Foundation Grant to Support the Development of a Database to Accelerate Discovery of New Therapies Against Tuberculosis Burlingame, Calif., Nov. 18, 2008 /PRNewswire/ -- Collaborative Drug Discovery, Inc. (CDD) today announced that it has received a grant for $1,896,923 from the Bill & Melinda Gates Foundation to develop a collaborative database that will enable scientists to archive, mine, and selectively collaborate around their research data to discover new cures for tuberculosis (TB). The TB bacillus infects approximately one third of the world's population and the disease kills over 1.5 million people every year. The CDD TB database will integrate the efforts of academic, other non-profit, and corporate laboratories distributed across the globe and accelerate the discovery of new therapies against this deadly disease. CDD also announced that it has hired Sean Ekins, PhD, as Director of Collaborations for the project. "The neglected disease research community needs new ways to integrate disjointed drug discovery efforts so that dispersed labs can form efficient virtual pharmaceutical organizations," said Dr. Ekins. "This project will spark collaborative efforts to discover more effective drugs against TB that are less expensive and easier to administer." "This grant promotes our goal of developing more effective medicines for those in developing countries who need them most," said Ken Duncan, Senior Program Officer at the Gates Foundation. "CDD's technology will help the entire TB research community to collaborate more easily. We hope it will speed the scientific breakthroughs urgently needed to make effective therapies more accessible to the world's poorest people, and confront the challenges of multidrug- and extensively drug-resistant TB strains." The two-year project will initially involve eight academic research groups and later expand to include other participants. "CDD has already established its software platform as an indispensable tool for many scientists studying neglected infectious diseases including TB," said Professor Carl Nathan, MD, Chairman, Department of Microbiology and Immunology at Weill Medical College of Cornell University. "This grant from the Gates Foundation will encourage many more researchers to participate in the CDD community." "We are thrilled that the Gates Foundation is supporting this project," said Barry Bunin, PhD, CEO & President of CDD. "Early on, CDD decided to focus on supporting humanitarian as well as commercial drug discovery. This grant validates that decision and provides a model for CDD to work with industry and other foundations targeting additional specific diseases." CDD is currently working with the Myelin Repair Foundation (MRF), which has pioneered a research paradigm that organizes diverse academic groups into highly-structured collaborations with a sharp focus on outcomes. "We are delighted to see more organizations and researchers endorse the emerging collaborative model for drug discovery," said Scott Johnson, President and Founder of the Myelin Repair Foundation (MRF). The MRF and CDD recently partnered to customize CDD's tools as part of a proof-of concept program to organize data from the MRF's highly-structured myelin repair scientific collaboration. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy^^^warr.com http://www.warr.com From owner-chemistry@ccl.net Fri Nov 21 11:23:01 2008 From: "Soren Eustis soreneustis:gmail.com" To: CCL Subject: CCL:G: Gaussian error Message-Id: <-38132-081121111349-14606-rjXHXTnS9TaOrdjJSlrc0g(~)server.ccl.net> X-Original-From: "Soren Eustis" Content-language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Fri, 21 Nov 2008 11:07:06 -0500 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soreneustis ~ gmail.com] Two comments. First, you can change the number of SCF and OPT cycles allowed SCF(maxcycle=512,...) OPT(maxcycle=300,...). The latter only goes so large depending on the number of atoms involved. Second, I have never had huge luck with the restart keyword. However, you can get around its use by saying Guess=read geom=check in the input line. This will start the geometry with the last solved orbitals and geometry. Soren -----Original Message----- > From: owner-chemistry+soreneustis==gmail.com[A]ccl.net [mailto:owner-chemistry+soreneustis==gmail.com[A]ccl.net] On Behalf Of Rajagopalan S. r.subramanian]|[ipc.uni-stuttgart.de Sent: Friday, November 21, 2008 8:44 AM To: Eustis, Soren Subject: CCL:G: Gaussian error Sent to CCL by: "Rajagopalan S." [r.subramanian{:}ipc.uni-stuttgart.de] Hi, Also it is safe to optimize first (dont use 'freq')... and then make a 'freq' calculation from optimized coordinates. check your log file--whether the structure is optimized... In G03 you cannot restart analytical 'freq'. raj Neha Gandhi n.gandhiau]|[gmail.com wrote: > Hi Christos, > > It didnot work. Here is my restart file and log file.. > > > %RWF=/short/j93/,-1 > %NoSave > %chk=molecule.chk > %Mem=2GB > %NProc=4 > #P hf/6-31G* Opt=(VTight,CalcFC,restart,maxcyc=100) scf(Conver=8) Freq > Test nosymm > > The o/p log file is > > Leave Link 1 at Fri Nov 21 08:37:48 2008, MaxMem= 268435456 > cpu: 0.7 > (Enter /opt/gaussian/g03e01/g03/l103.exe) > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Restoring state from the checkpoint file "molecule.chk". > FileIO operation on non-existent file. > FileIO: IOper= 2 IFilNo(1)= -997 Len= 380012 IPos= 0 > Q=***************** > > > dumping /fiocom/, unit = 1 NFiles = 19 SizExt = 524288 WInBlk > = 2048 > defal = T LstWrd = 9854976 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 > 508 522 536 > Base 464896 434176 430080 47104 9330688 > 432128 460800 600064 > End 493568 438272 432128 428032 9854976 > 432158 464210 2054429 > End1 493568 438272 432128 428032 9854976 > 434176 464896 2056192 > Wr Pntr 448512 434176 430080 47104 600064 > 432158 464210 2054429 > Rd Pntr 448512 434176 430280 427116 600064 > 432128 460800 600064 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk > = 2048 > defal = T LstWrd = 65536 FType=2 FMxFil=10000 > > Number 0 > Base 40960 > End 65536 > End1 65536 > Wr Pntr 40960 > Rd Pntr 40960 > Length 24576 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > Any further help? > Regards, > Neha > > 2008/11/20 Christos Kefalidis kefalidi^-^chem.auth.gr > > > > > Sent to CCL by: Christos Kefalidis [kefalidi#%#chem.auth.gr > ] > Dear Neha, > You should try the below sequence of keywords: > > %chk=penta.chk > %Mem=2GB > %NProc=4 > #p hf/6-31g(d) opt=(calcfc,vtight,restart,maxcyc=100) > scf(Conver=8) freq nosymm test > > Hope this will help you. > > Christos > > > ?????? ?????? ??? "Neha S Gandhi n.gandhiau[#]gmail.com > " >: > > > Sent to CCL by: "Neha S Gandhi" [n.gandhiau,,gmail.com > ] > Hi All, > > I am running Gaussian job as below: > > %chk=penta.chk > %Mem=2GB > %NProc=4 > > #P hf/6-31G* Opt=(VTight,CalcFC) Freq SCF(Conver=8) Test nosymm > > The walltime exceeds and I need to restart the job. How do I > restart. When I restart (based on previous mailing list) I > get the same errors. > > dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 > WInBlk = 2048 > defal = F LstWrd = 5763072 FType=2 > FMxFil=10000 > > Number 0 508 522 536 > 538 634 670 998 > Base 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > End 5763072 50078 52936 4810502 > 5762012 3858992 50048 50178 > End1 5763072 50078 52936 4810502 > 5762012 3858992 50048 50178 > Wr Pntr 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > Rd Pntr 5762012 50048 50178 3858992 > 4810502 52936 40960 50078 > Length 1060 30 2758 951510 > 951510 3806056 9088 100 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 > WInBlk = 2048 > defal = T LstWrd = 65536 FType=2 > FMxFil=10000 > > Number 0 > Base 40960 > End 65536 > End1 65536 > Wr Pntr 40960 > Rd Pntr 40960 > Length 24576 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > I tried following keywords with no luck. > %chk=penta.chk > %Mem=2GB > %NProc=4 > #p hf/6-31g(d) opt=(calcfc,vtight,restart) scf(Conver=8) freq > density=(current,checkpoint)nosymm geom=check test > > Regards > > > > > > > > > -- > Christos E. Kefalidis, > PhD Candidate, > Research Group of Prof. Tsipis, > Laboratory of Applied Quantum Chemistry, > Department of Chemistry, > Aristotle University of Thessaloniki, > GREECE > > > > - This is automatically added to each message by the mailing script - > > > > > E-mail to subscribers: CHEMISTRY- -ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net > or use> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > > > > -- > Regards, > Neha Gandhi, > School of Biomedical Sciences, > Curtin University of Technology, > GPO Box U1987 Perth, > Western Australia 6845http://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 Fri Nov 21 11:54:01 2008 From: "amine amine m-22.:.hotmail.fr" To: CCL Subject: CCL: gaussian calcfc Message-Id: <-38133-081121113630-32764-7jb4iJb3bU5U1Mj7msU9vw++server.ccl.net> X-Original-From: "amine amine" Date: Fri, 21 Nov 2008 11:36:27 -0500 Sent to CCL by: "amine amine" [m-22%hotmail.fr] Hello, in a first time i run a : opt=(tight,gdiis) b3lyp/6-31g(d) nosymm geom=connectivity and in the seconde time i want to search if have an Imaginary or Negative Frequencies with clcfc: is is correct like this?? # opt=calcfc freq b3lyp/6-31g(d) nosymm geom=connectivity Thanks From owner-chemistry@ccl.net Fri Nov 21 16:52:01 2008 From: "Gonzalo Colmenarejo gfcolmenarejo*_*quim.ucm.es" To: CCL Subject: CCL:G: geom. optimization of T1 triplet state of metal complex in gaussian 03 Message-Id: <-38134-081121142015-8534-KFVCTcC3yMw1iONrmBIlNw^-^server.ccl.net> X-Original-From: "Gonzalo Colmenarejo" Date: Fri, 21 Nov 2008 14:20:12 -0500 Sent to CCL by: "Gonzalo Colmenarejo" [gfcolmenarejo,quim.ucm.es] Hi, I wonder if anyone could be so kind as to provide me with a route section of an input Gaussian file to run a TDDFT geometry optimization of the T1 triplet state of a metal complex. The ground state is a singlet. I'm using the B3LYP functional and the LANL2DZ basis set. Thanks in advance, Gonzalo Colmenarejo gfcolmenarejo at quim.ucm.es Universidad Complutense de Madrid Madrid 28040, Spain From owner-chemistry@ccl.net Fri Nov 21 17:27:00 2008 From: "sachin Tyagi styagi2:+:uic.edu" To: CCL Subject: CCL:G: Gaussian error/basis sets Message-Id: <-38135-081121161622-7723-epZ1cejKVgjtd/w6xglTHw[A]server.ccl.net> X-Original-From: "sachin Tyagi" Date: Fri, 21 Nov 2008 16:16:18 -0500 Sent to CCL by: "sachin Tyagi" [styagi2,uic.edu] Could any body please tell me how to assign different basis sets for different atoms. I read in few books and checked some sample input file and I tried using Keyword GEN and at the end of molecule specifications I assigned the basis sets, (6-31G, LanL2DZ). But I am getting the following error: General basis read from cards: (5D, 7F) WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 1 2 1.0 5 2.0 22 1.0 ? Error termination via Lnk1e in /usr/common/g03/l301.exe at Fri Nov 21 It would be a great help if you could suggest me what basis sets should I be using for Iodine and transition metal atoms (Rhodium and Copper). Thanks Regards Sachin From owner-chemistry@ccl.net Fri Nov 21 18:01:01 2008 From: "James T Metz James.Metz]_[Abbott.com" To: CCL Subject: CCL: failed drugs Message-Id: <-38136-081121170025-17880-OfI86X4fXl1XSAxnwVfafg|a|server.ccl.net> X-Original-From: "James T Metz" Date: Fri, 21 Nov 2008 17:00:22 -0500 Sent to CCL by: "James T Metz" [James.Metz .. Abbott.com] CCL, Does anyone maintain a well-curated list of failed drugs or failed drug candidates and when they failed e.g., Phase II, Phase III, market, etc. Such a list might be useful for making comparisons to drugs which did not fail. Useful literature references or other sources of information would be much appreciated. Regards, Jim Metz Abbott Laboratories From owner-chemistry@ccl.net Fri Nov 21 18:36:00 2008 From: "Quantum Systems quantumsystems=gmail.com" To: CCL Subject: CCL: Quantum Systems in Chemistry & Physics workshop XII - Proceedings published Message-Id: <-38137-081121170237-18940-azeqOzV7TzBnxumDlm5wGA=-=server.ccl.net> X-Original-From: "Quantum Systems" Content-Type: multipart/alternative; boundary="----=_Part_90564_3339696.1227304943800" Date: Fri, 21 Nov 2008 22:02:23 +0000 MIME-Version: 1.0 Sent to CCL by: "Quantum Systems" [quantumsystems,gmail.com] ------=_Part_90564_3339696.1227304943800 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline The proceedings of the twelfth Quantum Systems in Chemistry workshop have been published by Springer in the Progress in Theoretical Chemistry and Physics series Frontiers in Quantum Systems in Chemistry and Physics Series: Progress in Theoretical Chemistry and Physics , Vol. 18 Wilson, S.; Grout, P.J.; Maruani, J.; Delgado-Barrio, G.; Piecuch, P. (Eds.) 2008, X, 590 p., Hardcover ISBN: 978-1-4020-8706-6 About this book: http://www.springer.com/chemistry/book/978-1-4020-8706-6 Front matter: http://www.springerlink.com/content/w26g1w/front-matter.pdf About the PTCP series: http://www.springer.com/series/6464?detailsPage=titles About the QSCP workshop: http://quantumsystems.googlepages.com/2007qscpworkshop ------=_Part_90564_3339696.1227304943800 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
The proceedings of the twelfth Quantum Systems in Chemistry workshop have been published by Springer in the Progress in Theoretical Chemistry and Physics series

Frontiers in Quantum Systems in Chemistry and Physics
Series: Progress in Theoretical Chemistry and Physics , Vol. 18 
Wilson, S.; Grout, P.J.; Maruani, J.; Delgado-Barrio, G.; Piecuch, P. (Eds.) 
2008, X, 590 p., Hardcover
ISBN: 978-1-4020-8706-6

About this book:
------=_Part_90564_3339696.1227304943800--