From owner-chemistry@ccl.net Thu Apr 12 01:22:01 2007 From: "David Gallagher gallagher.da]*[gmail.com" To: CCL Subject: CCL: procedure for TS calculation Message-Id: <-34024-070412010117-15700-Zay2eQ5fXC72GWGpVUTeMA__server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_34705843==.ALT" Date: Wed, 11 Apr 2007 21:02:16 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da%a%gmail.com] --=====================_34705843==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Hi Jsingh, If you are new to computational chemistry, then using MOPAC2007 via a graphical user interface (GUI) would probably make it a lot easier. There are several free GUIs for MOPAC listed at http://www.openmopac.net/resellers.html. There is a general guide to transition state modelling with MOPAC at http://www.cachesoftware.com/pdfs/CACheGuideTransitionStateModel.pdf . Although, this guide was written with the 'CAChe' GUI in mind, the general principles still apply. Finally, there is a manual for MOPAC2007 at http://www.openmopac.net/manual/index.html . However, the author is still updating this manual so it may not be quite complete yet. I hope this helps, David Gallagher CAChe Research At 06:09 AM 4/10/2007, jitendra singh jsingh_scs:-:yahoo.co.in wrote: >hello friends I am newer in the branch of computational chemistry. >any one please help me to calculate TS and give me step by step >procedure for GRID,TS, IRC, FORCE calculations using MOPAC2007. >Thanks in advance. >jsingh > > > > >Check out what you're missing if you're not on >Yahoo! >Messenger --=====================_34705843==.ALT Content-Type: text/html; charset="us-ascii" Hi Jsingh,

If you are new to computational chemistry, then using MOPAC2007 via a graphical user interface (GUI) would probably make it a lot easier. There are several free GUIs for MOPAC listed at http://www.openmopac.net/resellers.html.

There is a general guide to transition state modelling with MOPAC at http://www.cachesoftware.com/pdfs/CACheGuideTransitionStateModel.pdf . Although, this guide was written with the 'CAChe' GUI in mind, the general principles still apply.

Finally, there is a manual for MOPAC2007 at http://www.openmopac.net/manual/index.html . However, the author is still updating this manual so it may not be quite complete yet.

I hope this helps,

David Gallagher
CAChe Research

At 06:09 AM 4/10/2007, jitendra singh jsingh_scs:-:yahoo.co.in wrote:

hello friends I am newer in the branch of computational chemistry. any one please help me to calculate TS and give me step by step procedure for GRID,TS, IRC, FORCE calculations using MOPAC2007.
Thanks in advance.
jsingh

Check out what you're missing if you're not on Yahoo! Messenger

--=====================_34705843==.ALT-- From owner-chemistry@ccl.net Thu Apr 12 06:03:02 2007 From: "Uwe Huniar uwe.huniar _ cosmologic.de" To: CCL Subject: CCL: Simulated Annealing -Turbomole Message-Id: <-34025-070412053657-6267-2qW9SiyGRcvBitWzy3z18Q[A]server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 12 Apr 2007 10:44:00 +0200 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [uwe.huniar]=[cosmologic.de] Hello, the value of the annealing factor in the Turbomole tutorial has been corrected meanwhile. If you download the latest version of the tutorial from the web site, the annealing factor should be reasonable in there. Regards, Uwe > TM can do it, and a start you get by looking at the tutorial at > > http://www.cosmologic.de/QuantumChemistry/tb-documentation.html > > There you also find the manual, which helps you through the setup and > keywords (look for the topics "molecular dynamics calculations" and > "keywords for module frog"). After setting up the calculation with define, > type "mdprep" to get to the interactive setup for the molecular dynamics. > This will give you a file named mdmaster, which you also can edit by hand > afterwards. > > The annealing rate should be close to one, the value used in the tutorial is > somewhat strange. > > Good luck and all the best, > > Stefan Taubert > > > > Quoting "Gopakumar gopakumar__chem.kuleuven.be" : > >> Sent to CCL by: Gopakumar [gopakumar=-=chem.kuleuven.be] >> Hello, >> >> Has any body got any experience in performing simulated annealing >> with >> Turbomole. Is there any tutorial or sample input files for some simple >> molecules, so that one can test, learn and perform it by >> himself/herself. >> >> any help is much appreciated >> >> -Gopakumar >> >> __________________________________________________________ >> G. Gopakumar, >> >> Division of Quantum Chemistry and Physical Chemistry, >> Department of Chemistry, University of Leuven, >> Celestijnenlaan 200F, B-3001 Heverlee (Leuven), Belgium. >> e-mail: gopakumar[-]chem.kuleuven.be >> >> >> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm> >> Search Messages: http://www.ccl.net/htdig (login: ccl, Password: >> search)> > > > -- ------------------------------------------------------------------------------ Dr. Uwe Huniar COSMOlogic GmbH&Co.KG Burscheider Str. 515 D-51381 Leverkusen Germany Tel. +49 - 2171 - 36 36 65 Fax +49 - 2171 - 73 16 89 EMail: uwe.huniar],[cosmologic.de turbomole],[cosmologic.de info],[turbomole.com From owner-chemistry@ccl.net Thu Apr 12 09:08:01 2007 From: "Carla Jesus Rosa cjrosa++ualg.pt" To: CCL Subject: CCL: Wilson B matrix Message-Id: <-34026-070412084800-14226-TCbATQXp7LPsZYB7ZF7MUg * server.ccl.net> X-Original-From: "Carla Jesus Rosa" Date: Thu, 12 Apr 2007 08:47:56 -0400 Sent to CCL by: "Carla Jesus Rosa" [cjrosa**ualg.pt] Dear All, I need to calculate the Wilson B matrix for a LINEAR triatomic molecule. In the bibliography I only find the solution for non linear molecules. Could someone help me? From owner-chemistry@ccl.net Thu Apr 12 10:01:01 2007 From: "Abrash, Samuel sabrash.:.richmond.edu" To: CCL Subject: CCL: Wilson B matrix Message-Id: <-34027-070412095726-7735-eeeFjrO5Uk1D5nLlVyfjeA*|*server.ccl.net> X-Original-From: "Abrash, Samuel" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 12 Apr 2007 09:57:14 -0400 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash{}richmond.edu] Try the following book: Infrared and Raman Spectra of Inorganic and Coordination Compounds: Part A: Theory and Applications in Inorganic Chemistry, 5th Edition Nakamoto, Kazuo, John Wiley and Sons, New York, 1997. One of the features in the book is the inclusion of many of the details that Wilson left out of his germinal work on Molecular Vibrations. Best regards, Sam Abrash Samuel A. Abrash Department of Chemistry University of Richmond Richmond, VA 23173 Phone: 804-289-8248 Fax: 804-287-1897 E-mail: sabrash:richmond.edu Web-page: http://oncampus.richmond.edu/~sabrash "Rabbi Yitzhak said: At the time God created the world and desired to reveal the depth of His being from out of the hidden, the light came > from the darkness and they were joined together. Because of this, out of darkness came the light and out of the hidden came the revealed and out of the good came evil and out of mercy came severe judgement, and everything is intertwined with everything else...the good inclination and the evil inclination, the right and the left." - The Zohar -----Original Message----- > From: owner-chemistry:ccl.net [mailto:owner-chemistry:ccl.net] Sent: Thursday, April 12, 2007 8:48 AM To: Abrash, Samuel Subject: CCL: Wilson B matrix Sent to CCL by: "Carla Jesus Rosa" [cjrosa**ualg.pt] Dear All, I need to calculate the Wilson B matrix for a LINEAR triatomic molecule. In the bibliography I only find the solution for non linear molecules. Could someone help me?http://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 Thu Apr 12 10:34:00 2007 From: "Gopakumar gopakumar:+:chem.kuleuven.be" To: CCL Subject: CCL: Simulated Annealing -Turbomole Message-Id: <-34028-070412100500-10857-LDunhSfTTEZ+CigbSnRioQ(0)server.ccl.net> X-Original-From: Gopakumar Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 12 Apr 2007 16:04:37 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Gopakumar [gopakumar . chem.kuleuven.be] Thank you very much Stefan Taubert and Uwe Huniar, tutorial is helpful... On Thu, 12 Apr 2007, Uwe Huniar uwe.huniar _ cosmologic.de wrote: > > Sent to CCL by: Uwe Huniar [uwe.huniar]=[cosmologic.de] > Hello, > > the value of the annealing factor in the Turbomole tutorial has been corrected > meanwhile. If you download the latest version of the tutorial from the web site, > the annealing factor should be reasonable in there. > > Regards, > > Uwe > > > TM can do it, and a start you get by looking at the tutorial at > > > > http://www.cosmologic.de/QuantumChemistry/tb-documentation.html > > > > There you also find the manual, which helps you through the setup and > > keywords (look for the topics "molecular dynamics calculations" and > > "keywords for module frog"). After setting up the calculation with define, > > type "mdprep" to get to the interactive setup for the molecular dynamics. > > This will give you a file named mdmaster, which you also can edit by hand > > afterwards. > > > > The annealing rate should be close to one, the value used in the tutorial is > > somewhat strange. > > > > Good luck and all the best, > > > > Stefan Taubert > > > > > > > > Quoting "Gopakumar gopakumar__chem.kuleuven.be" : > > > >> Sent to CCL by: Gopakumar [gopakumar=-=chem.kuleuven.be] > >> Hello, > >> > >> Has any body got any experience in performing simulated annealing > >> with > >> Turbomole. Is there any tutorial or sample input files for some simple > >> molecules, so that one can test, learn and perform it by > >> himself/herself. > >> > >> any help is much appreciated > >> > >> -Gopakumar > >> > >> __________________________________________________________ > >> G. Gopakumar, > >> > >> Division of Quantum Chemistry and Physical Chemistry, > >> Department of Chemistry, University of Leuven, > >> Celestijnenlaan 200F, B-3001 Heverlee (Leuven), Belgium. > >> e-mail: gopakumar[-]chem.kuleuven.be > >> > >> > >> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm> > >> Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > >> search)> > > > > > > > > > -- __________________________________________________________ G. Gopakumar, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee (Leuven), Belgium. e-mail: gopakumar^_^chem.kuleuven.be Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm From owner-chemistry@ccl.net Thu Apr 12 11:14:01 2007 From: "Steve Bowlus chezbowlus-$-goldrush.com" To: CCL Subject: CCL: significance of very small vibrational frequencies Message-Id: <-34029-070412013917-26155-8MzqK1nfpJreiHH4iB4Pzw-#-server.ccl.net> X-Original-From: Steve Bowlus Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 11 Apr 2007 22:38:26 -0700 MIME-Version: 1.0 Sent to CCL by: Steve Bowlus [chezbowlus+*+goldrush.com] This topic is a perennial favorite, and you can find several threads addressing it in the CCL archives. The best discussion I have found on how to remove these spurious imaginary roots is in the MOPAC v6 user manual. The method described there works well for semi-empirical methods (in several versions of MOPAC). I have used the same strategy with the ADF package as well. The significance of the modes has been debated extensively, and the archives will give you the flavor of the arguments. At the least, they are esthetically displeasing, so I go to some lengths (not always successful!) to remove them. Cheers, Steve dedey**alumni.bilkent.edu.tr wrote: > Sent to CCL by: [dedey---alumni.bilkent.edu.tr] > > Hi all, > > My question is related with the significance of normal modes with very minor positive or negative frequencies. I do not doubt about considering a large molecule which has many -sort of- soft modes, due to rotations of groups like methyls,phenyls and so on, and exhibits frequencies of approximately -1.0 to -10.0 (cm-1) or smaller, as being a minimum. But avoiding such frequencies in optimizations may fail and what you end up becomes a TS mathematically. I mean a rotational TS. Tightening the convergence criteria, changing the optimization algorithms and playing with the step sizes may not help. Do you agree? > > I wonder if there is a published work -I could not manage to find- about the significance of very small negative frequencies,especially about semi empirical methods. If this is not present do you know about any published work which presents such structures as being a minimum and comments on the small negative frequencies as being insignificant or unimportant. > > Or what are your opinions about disregarding a vibration of about -1.0 to -10.0 cm-1 and declaring such a structure as a minimum. > > And finally, what would be the true strategy to get the optimized structure of a large molecule with many soft modes as I mentioned above, especially if we know an experimental geometry and can not locate it with various levels of theory. > I would appreciate any comments. > > Thanks a lot... > > > -- > Yavuz Dede > > Comp. Chem. Lab. > Dep. of Chem. METU > 06531 Ankara > TURKEY > > +90 312 210 3187> > > > > From owner-chemistry@ccl.net Thu Apr 12 11:44:01 2007 From: "Lucilla Angeli angeli2^student.unisi.it" To: CCL Subject: CCL: VI EWDD Message-Id: <-34030-070412103554-28237-uafE97op/TVUn4U1s3BiuA]*[server.ccl.net> X-Original-From: Lucilla Angeli Content-type: multipart/alternative; boundary="Boundary_(ID_PVgLE8v2ARrW9+kHZ1Ng/w)" Date: Thu, 12 Apr 2007 12:48:23 +0200 MIME-version: 1.0 Sent to CCL by: Lucilla Angeli [angeli2]^[student.unisi.it] --Boundary_(ID_PVgLE8v2ARrW9+kHZ1Ng/w) Content-type: text/plain; charset=UTF-8 Content-transfer-encoding: 8BIT Some places are still available for: University of Siena VI EWDD Sixth European Workshop in Drug Design June 03 - 10, 2007 - Certosa di Pontignano, Siena (Italy) The University of Siena is pleased to announce the sixth edition of its unique Workshop for researchers at Universities and in the Pharmaceutical Industry, to be held in Certosa di Pontignano, Siena, Italy, on June, 3th – 10th 2007. The Sixth European Workshop in Drug Design will allow 65 participatingscientists to work closely with 20 leading researchers from both drug industry and academic institutions in exploring solutions to concrete problems encountered in the drug design and discovery process. The goal of the Workshop is to help participants to collect, interpret and use experimental data to design new drugs using new methods of molecular modelling in conjunction with synthetic feasibility concepts and metabolic pathways. Interaction of these studies with strategies adopted in the Pharmaceutical Industries, such as high-throughput screening, will be explored. Each workshop topic will be considered in terms of individual tasks and their inter-relationships within the discovery cycle. The major topics will be the following: ligand/structure based drug design, in silico ADME - Tox and metabolism, design and screening of virtual libraries, molecular modelling methodologies, cheminformatics/bioinformatics and synthetic feasibility. These topics will be covered by lectures in the mornings. Further info at: www.unisi.it/EWDD To apply, please submit your name, address, affiliation, and primary area of research, along with a curriculum vitae, by fax or mail/E-mail to: Prof. Maurizio Botta, “Sixth European Workshop in Drug Design”, Università di Siena Dipartimento Farmaco Chimico Tecnologico Via Aldo Moro 2, I-53100 Siena, Italy Fax: +39(0)577 234333 mailto: ewdd/./unisi.it Fee for participation (Euro 2,500.00) will include all meals and participation in social events and hotel accommodation in two-bed rooms for seven nights (some single rooms are also available, supplementary fee Euro 300.00). With apologies if you'll receive this email more than once. Maurizio Botta, Ph.D. Professor Head of Dip. Farmaco Chimico Tecnologico Università degli Studi di Siena Via Aldo Moro 2 53100 Siena, Italy Tel. +39 0577 234306 mobile: +39 328 0091722 Fax. +39 0577 234333 --Boundary_(ID_PVgLE8v2ARrW9+kHZ1Ng/w) Content-type: text/html; charset=utf-8 Content-transfer-encoding: 7BIT Some places are still available for:

University of Siena

VI EWDD

Sixth European Workshop in Drug Design

June 03 - 10, 2007 - Certosa di Pontignano, Siena (Italy)

The University of Siena is pleased to announce the sixth edition of its unique Workshop for researchers at Universities and in the Pharmaceutical Industry, to be held in Certosa di Pontignano, Siena, Italy, on June, 3th – 10th 2007.

The Sixth European Workshop in Drug Design will allow 65 participatingscientists to work closely with 20 leading researchers from both drug industry and academic institutions in exploring solutions to concrete problems encountered in the drug design and discovery process. The goal of the Workshop is to help participants to collect, interpret and use experimental data to design new drugs using new methods of molecular modelling in conjunction with synthetic feasibility concepts and metabolic pathways. Interaction of these studies with strategies adopted in the Pharmaceutical Industries, such as high-throughput screening, will be explored.

Each workshop topic will be considered in terms of individual tasks and their inter-relationships within the discovery cycle. The major topics will be the following: ligand/structure based drug design, in silico ADME - Tox and metabolism, design and screening of virtual libraries, molecular modelling methodologies, cheminformatics/bioinformatics and synthetic feasibility. These topics will be covered by lectures in the mornings.

Further info at: www.unisi.it/EWDD

To apply, please submit your name, address, affiliation, and primary area of research, along with a curriculum vitae, by fax or mail/E-mail to:

Prof. Maurizio Botta, “Sixth European Workshop in Drug Design”, Università di Siena

Dipartimento Farmaco Chimico Tecnologico

Via Aldo Moro 2, I-53100 Siena, Italy

Fax: +39(0)577 234333

mailto: ewdd/./unisi.it

Fee for participation (Euro 2,500.00) will include all meals and participation in social events and hotel accommodation in two-bed rooms for seven nights (some single rooms are also available, supplementary fee Euro 300.00).

With apologies if you'll receive this email more than once.

Maurizio Botta, Ph.D.
Professor
Head of Dip. Farmaco Chimico Tecnologico
Università degli Studi di Siena
Via Aldo Moro 2
53100 Siena, Italy
Tel. +39 0577 234306
mobile: +39 328 0091722
Fax. +39 0577 234333

--Boundary_(ID_PVgLE8v2ARrW9+kHZ1Ng/w)-- From owner-chemistry@ccl.net Thu Apr 12 12:23:01 2007 From: "=?utf-8?B?w5Zkw7ZuIEZhcmthcw==?= farkas _ chem.elte.hu" To: CCL Subject: CCL:G: Wilson B matrix Message-Id: <-34031-070412110317-15296-xkCC5/g2wAYTB+0FyQDIxg^server.ccl.net> X-Original-From: =?utf-8?B?w5Zkw7ZuIEZhcmthcw==?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Thu, 12 Apr 2007 17:01:49 +0200 MIME-Version: 1.0 Sent to CCL by: =?utf-8?B?w5Zkw7ZuIEZhcmthcw==?= [farkas-$-chem.elte.hu] Hi, If you use the following command line with Gaussian: #p hf/3-21g iop(1/33=5,1/18=20) force After the SCF and gradient calculation L103 will print out the B/matrix elements. I hope this helps. Best wishes, Ödön Ödön Farkas Associate professor Deparment of Organic Chemistry, 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 -----Original Message----- > From: owner-chemistry###ccl.net [mailto:owner-chemistry###ccl.net] Sent: Thursday, April 12, 2007 2:48 PM To: Farkas, XdXXn Subject: CCL: Wilson B matrix Sent to CCL by: "Carla Jesus Rosa" [cjrosa**ualg.pt] Dear All, I need to calculate the Wilson B matrix for a LINEAR triatomic molecule. In the bibliography I only find the solution for non linear molecules. Could someone help me?http://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 Thu Apr 12 12:54:01 2007 From: "Robert W. Zoellner rwz7001~!~humboldt.edu" To: CCL Subject: CCL:G: Gaussian isotope calculation Message-Id: <-34032-070412111607-23997-N79ppTmi0YKCj2Bqtfe2kg..server.ccl.net> X-Original-From: "Robert W. Zoellner" Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Thu, 12 Apr 2007 07:46:37 -0700 Mime-Version: 1.0 Sent to CCL by: "Robert W. Zoellner" [rwz7001=-=humboldt.edu] Greetings All! I would like to run some Gaussian calculations on some simple molecules in which the molecules contain specific isotopes. That is, I'd like to run a calculation on benzene, for example, with all carbon-13 and all hydrogen-2 rather than the normal calculation. Unfortunately, when I run these calculations using the freq(readisotopes) command, I continually get error messages. Could someone please send me an input file that works on an isotope calculation so that I could find out where in my input file I'm missing some character or whatever? Thanks very much. All the best, Bob Z. Robert W. Zoellner, Ph.D. Professor and Chair Department of Chemistry Humboldt State University One Harpst Street Arcata, California 95521-8299 telephone: (707) 826-3244 fax: (707) 826-3279 From owner-chemistry@ccl.net Thu Apr 12 15:33:01 2007 From: "Aleksandra N Rudnitskaya aleksandra.rudnit001#%#umb.edu" To: CCL Subject: CCL: technical problems with G-98 Message-Id: <-34033-070412152933-12035-UNz+KR17sMLIntVQnihedw a server.ccl.net> X-Original-From: "Aleksandra N Rudnitskaya" Date: Thu, 12 Apr 2007 15:29:29 -0400 Sent to CCL by: "Aleksandra N Rudnitskaya" [aleksandra.rudnit001(0)umb.edu] Hi everyone! Problem1: My computer was interrupted in the middle of the calculations and G-98 window was closed. I wanted to start the same calculations from the point where my computer stopped. Did someone know how input file should look? Problem2: I want to calculate energy and freq of transition state with different temperatures and given basis set. I have already had geometry, energy and freq at standard conditions. Is it possible to mate 10 different temperatures at one file? Problem3: Does someone set up automatic consequent calculations on WINDOWS machine? May be there is some software. I want to start special file which contains two or more independent jobs and get them done either in one or more separate output files. Thank you in advance. Aleksandra From owner-chemistry@ccl.net Thu Apr 12 16:07:01 2007 From: "Reynier Suardiaz reynier%a%fq.uh.cu" To: CCL Subject: CCL:G: convergence problems in nmr coupling constants calculations Message-Id: <-34034-070412151652-11271-2PFk+K/WWMRmUqkPADPBog*o*server.ccl.net> X-Original-From: "Reynier Suardiaz" Date: Thu, 12 Apr 2007 15:16:48 -0400 Sent to CCL by: "Reynier Suardiaz" [reynier__fq.uh.cu] Dear CCL memebers I am trying to calculate spin spin coupling constants (SSCC) with g03D1 with B3LYP, B3P86 functionals and aug-cc-pVTZ-J basis set funcion. I received the following error message from gaussian: (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 600 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. The geometry optimization was performed with B3LYP/6-31G**, if i performed a single point calculation with B3LYP,B3P86/aug-cc-pVTZ-J the claculation converge without problems. the keywords for SSCC are: nmr=spin IOp(10/48=10) B3P86 Gen SCF=(NoVarAcc,maxcycle=600) if i use an input like: nmr=spin IOp(10/48=10) B3P86 Gen the results are esencially the same any suggestion or comment will be acknowledged Best Regards Reynier From owner-chemistry@ccl.net Thu Apr 12 16:42:01 2007 From: "Shobe, David David.Shobe**sud-chemie.com" To: CCL Subject: CCL:G: technical problems with G-98 Message-Id: <-34035-070412161743-3373-fOSdAqmBjtpY4vJ5H6dd0A:-:server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 12 Apr 2007 22:17:00 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe-.-sud-chemie.com] Aleksandra, Re Problem 1: some calculations can be restarted, some cannot. Optimizations can be restarted using opt=restart, and multistep energy calculations such as G3 can be restarted with e.g. G3=restart. Most frequency calculations cannot be restarted. Re Problem 2: You could use the --link1-- command to recalculate the thermochemistry at multiple temperature-pressure-isotope combinations. The command line would be "# geom=check guess=read freq=(readfc,readiso)". Re Problem 3: G98W has an "Edit batch list" feature, in which you can specify a queue of input files to be sequentially executed. --David Shobe S�d-Chemie, Inc. -----Original Message----- > From: owner-chemistry-,-ccl.net [mailto:owner-chemistry-,-ccl.net] Sent: Thursday, April 12, 2007 3:29 PM To: Shobe, David Subject: CCL: technical problems with G-98 Sent to CCL by: "Aleksandra N Rudnitskaya" [aleksandra.rudnit001(0)umb.edu] Hi everyone! Problem1: My computer was interrupted in the middle of the calculations and G-98 window was closed. I wanted to start the same calculations from the point where my computer stopped. Did someone know how input file should look? Problem2: I want to calculate energy and freq of transition state with different temperatures and given basis set. I have already had geometry, energy and freq at standard conditions. Is it possible to mate 10 different temperatures at one file? Problem3: Does someone set up automatic consequent calculations on WINDOWS machine? May be there is some software. I want to start special file which contains two or more independent jobs and get them done either in one or more separate output files. Thank you in advance. Aleksandrahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Thu Apr 12 20:56:00 2007 From: "Robert E Connors rconnors .. WPI.EDU" To: CCL Subject: CCL: TD-DFT Message-Id: <-34036-070412184449-27175-85SrheIaI6XdYE4GVF//aA!=!server.ccl.net> X-Original-From: Robert E Connors Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 12 Apr 2007 17:45:28 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: Robert E Connors [rconnors_+_WPI.EDU] I am trying to carry out a TD-DFT calculation on a fairly large cyanine dye. I find that the calculation seems to be in an endless loop of permuting states from old states to new states. Any way to get this to converge? . . New state 1 was old state 3 New state 3 was old state 1 Iteration 2 Dimension 18 NMult 610 New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 1 Iteration 3 Dimension 24 NMult 616 New state 2 was old state 1 New state 3 was old state 2 Iteration 4 Dimension 30 NMult 622 . . . ------------------------------------------------------------------------ Robert E. Connors Professor Department of Chemistry and Biochemistry Worcester Polytechnic Institute Worcester,MA 01609 email:rconnors!^!wpi.edu phone:(508) 831-5394 fax:(508) 831-5933