From owner-chemistry@ccl.net Tue Nov 28 00:04:00 2006 From: "Duan Sai duansai ~~ gmail.com" To: CCL Subject: CCL: a problem to get the result of Raman intensity of very diffuse system Message-Id: <-33093-061128000208-15916-lAYADWMKX57yRq13EUle9A(!)server.ccl.net> X-Original-From: "Duan Sai" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Tue, 28 Nov 2006 13:00:02 +0800 Mime-Version: 1.0 Sent to CCL by: "Duan Sai" [duansai-#-gmail.com] Dear CCL members, 2006-11-28 I have a problem about extract Raman intensity of very diffuse system. In very diffuse system, Raman intensity is too large to display in log file like below: A A A Frequencies -- 3732.3410 3803.2794 3806.6106 Red. masses -- 1.0662 1.0653 1.0656 Frc consts -- 8.7508 9.0792 9.0979 IR Inten -- 2.4594 1837.8523 665.0675 Raman Activ --*********** *********** *********** If I look at the formatted chk file, I can not find the corresponding Raman/IR intensity block. How can I get the Raman intensity in such system. Regards, DUAN Sai Dept. of Chemistry, Xiamen University, Xiamen, P. R. China. E-mail duansai|*|xmu.edu.cn From owner-chemistry@ccl.net Tue Nov 28 01:09:00 2006 From: "Dr. Ponnadurai Ramasami ramchemi:-:intnet.mu" To: CCL Subject: CCL: Last call for paper: Second Workshop on Computational Chemistry and Its Applications (Part of ICCS 2007)/ May 27-30, 2007, Beijing, China Message-Id: <-33094-061128010821-22389-woFbAniaeP+G+6KxLe01vg{}server.ccl.net> X-Original-From: "Dr. Ponnadurai Ramasami" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 28 Nov 2006 10:16:58 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Ponnadurai Ramasami" [ramchemi^^intnet.mu] Dear All 1) This is the last call for paper for the Second Workshop on Computational Chemistry and Its Applications (Part of ICCS 2007, http://www.iccs-meeting.org/iccs2007/) May 27-30, 2007, Beijing, China 2) Full paper will be published after peer review in Lecture Notes in Computer Science 3) Please visit http://pages.intnet.mu/ramasami/iccs_2007.htm Full paper submission: December 12, 2006 Notification of acceptance: February 3, 2007 Camera-ready papers: February 19, 2007 Regards Ponnadurai Ramasami Workshop Organiser From owner-chemistry@ccl.net Tue Nov 28 02:02:00 2006 From: "chandra verma chandra*bii.a-star.edu.sg" To: CCL Subject: CCL: help with qm calculations Message-Id: <-33095-061128015829-9739-0jtokRp/jbtQJvYadJjo0Q,server.ccl.net> X-Original-From: "chandra verma" Date: Tue, 28 Nov 2006 01:58:28 -0500 Sent to CCL by: "chandra verma" [chandra],[bii.a-star.edu.sg] i am looking for some free software (hopefully with a good interactive gui as i am a novice in this area) that runs on windows to carry out quantum calculations which will essentially tell me the occupancy of orbitals to decide whether a nucleophilic attack will take place above or below the plane of a ring with substituents. From owner-chemistry@ccl.net Tue Nov 28 06:30:00 2006 From: "drugdes- -snafu.de" To: CCL Subject: CCL: myStructure - opensource database app Message-Id: <-33096-061128032132-4632-o+NvvOKiLTeair8dvFt/Jg(0)server.ccl.net> X-Original-From: drugdes=-=snafu.de Content-description: Mail message body Content-transfer-encoding: 7BIT Content-type: text/plain; charset=US-ASCII Date: Tue, 28 Nov 2006 08:43:01 +0100 MIME-Version: 1.0 Sent to CCL by: drugdes/./snafu.de Dear Damjan, I am interested to get to know your project myStructure. It would be fine if you would send me some information regarding its aim, philosophy, installation instructions etc. Kind Regards Andreas Gruska. Datum: Mon, 27 Nov 2006 12:25:29 -0500 Von: "Damjan Krstajic Damjan.Krstajic~!~discoverybus.com" Antwort an: "CCL Subscribers" An: "Gruska, Andreas " Betreff: CCL: myStructure - opensource database app > Sent to CCL by: "Damjan Krstajic" [Damjan.Krstajic!A!discoverybus.com] > Dear All, > > My name is Damjan Krstajic and I am founder of an opensource project > myStructure http://sourceforge.net/projects/mystructure > > myStructure is intended for QSAR specialists and is currently used at the University of Belgrade and in few > places in England. It relies on mySQL database and CDL package. As I am developing myStructure I am keen to see it > being used as much as possible and would be grateful to hear from you if you are interested to use it (it is free) and what in your opinion is missing. > > For those interested I can send you Word documents on myStructure Design Specification, Functional SPecification and Installation instructions. > > Looking forward to hearing from you > > Kind regards > DK> > > > -- Prof. R. Franke / Dipl.-Chem. A. Gruska Consulting in Drug Design GbR phone: +49-33397-62396 Gartenweg 14 fax: +49-33397-62154 D-16348 Wandlitz OT Basdorf e-mail: drugdes#,#snafu.de home page: www.consulting-drug-design.com From owner-chemistry@ccl.net Tue Nov 28 07:05:00 2006 From: "Dipankar Roy dipankarroy*o*iitb.ac.in" To: CCL Subject: CCL: help with qm calculations Message-Id: <-33097-061128054030-22790-bWv3Ckcc3LoqR42qKS0ARA(!)server.ccl.net> X-Original-From: "Dipankar Roy" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 28 Nov 2006 15:43:02 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dipankar Roy" [dipankarroy*_*iitb.ac.in] Hi, Gamess can do the stuffs. -dipankar > Sent to CCL by: "chandra verma" [chandra],[bii.a-star.edu.sg] > i am looking for some free software (hopefully with a good interactive > gui as i am a novice in this area) that runs on windows to carry out > quantum calculations which will essentially tell me the occupancy of > orbitals to decide whether a nucleophilic attack will take place above > or below the plane of a ring with substituents.> > > > *********************************************** Dipankar Roy Graduate Student of Prof. R. B. Sunoj Computational Chemistry Laboratory Dept. of Chemistry Indian Institute of Technology, Bombay India - 400076 Phone: +91-22-2576-4130(lab) URL: http://www.geocities.com/dipankar_roy79/dipankar.html *********************************************** A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI From owner-chemistry@ccl.net Tue Nov 28 07:40:01 2006 From: "Ian Hovell hovell|cetem.gov.br" To: CCL Subject: CCL:G: unusual opt/basis set combination Message-Id: <-33098-061127113223-12583-iO8cLnG6ux/9JuowSpJXoQ^^server.ccl.net> X-Original-From: Ian Hovell Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 27 Nov 2006 13:49:31 -0200 MIME-Version: 1.0 Sent to CCL by: Ian Hovell [hovell(0)cetem.gov.br] Dear CCLers, A collegue of mine is trying to optimise a benzene ring with the following command line using G03. # opt=tight b971 gen The gen keyword calls the following TZ2P basis set reproduced at the end of this message. The molcule optimises okay without the tight option and fails with it. Is the TZ2P basis set inappropriate for this one parameter hybrid functional? Any suggestions what I might try to get it to optimise? TIA Ian -H 0 S 3 1.00 52.560000000 0.253740000E-01 7.903000000 0.189684000 1.792000000 0.852933000 S 1 1.00 0.502000000 1.00000000 S 1 1.00 0.158000000 1.00000000 P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.500000000 1.00000000 **** -C 0 S 6 1.00 9471.00000 0.776000000E-03 1398.00000 0.621800000E-02 307.500000 0.335750000E-01 84.5400000 0.134278000 26.9100000 0.393668000 9.40900000 0.544169000 S 2 1.00 9.40900000 0.248075000 3.50000000 0.782844000 S 1 1.00 1.06800000 1.00000000 S 1 1.00 0.400200000 1.00000000 S 1 1.00 0.135100000 1.00000000 P 4 1.00 25.3700000 0.162950000E-01 5.77600000 0.102098000 1.78700000 0.340228000 0.65770000 0.668269000 P 1 1.00 0.248000000 1.00000000 P 1 1.00 0.910600000E-01 1.00000000 D 1 1.00 1.20000000 1.00000000 D 1 1.00 0.400000000 1.00000000 **** From owner-chemistry@ccl.net Tue Nov 28 08:15:00 2006 From: "Sena Jr, D. M. dnz[*]fisica.ufc.br" To: CCL Subject: CCL: a problem to get the result of Raman intensity of very diffuse system Message-Id: <-33099-061128063929-27906-pa7anqTfydlIpDF1z2N/dA\a/server.ccl.net> X-Original-From: "Sena Jr, D. M." Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 28 Nov 2006 07:42:38 -0300 MIME-Version: 1.0 Sent to CCL by: "Sena Jr, D. M." [dnz a fisica.ufc.br] Dear Sai, it seems you need to recompile your program changing variable type to scientific notation. I´m having a similar problem, but I haven´t found out where it is changed yet. If you can solve it soon, please post it to the list. Best regards, Diniz Maciel On 11/28/06, Duan Sai duansai ~~ gmail.com wrote: > Sent to CCL by: "Duan Sai" [duansai-#-gmail.com] > Dear CCL members, 2006-11-28 > > I have a problem about extract Raman intensity of very diffuse system. In very diffuse system, Raman intensity is too large to display in log file like below: > > A A A > Frequencies -- 3732.3410 3803.2794 3806.6106 > Red. masses -- 1.0662 1.0653 1.0656 > Frc consts -- 8.7508 9.0792 9.0979 > IR Inten -- 2.4594 1837.8523 665.0675 > Raman Activ --*********** *********** *********** > > If I look at the formatted chk file, I can not find the corresponding Raman/IR intensity block. How can I get the Raman intensity in such system. > > > Regards, > > DUAN Sai > Dept. of Chemistry, Xiamen University, Xiamen, P. R. China. > E-mail duansai]^[xmu.edu.cn From owner-chemistry@ccl.net Tue Nov 28 08:49:00 2006 From: "Ramon Crehuet rcsqtc__iiqab.csic.es" To: CCL Subject: CCL:G: reaction coordinate definition Message-Id: <-33100-061128075737-25233-5DtVt5UGAVOLf8tI3VDqFA]^[server.ccl.net> X-Original-From: Ramon Crehuet Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Tue, 28 Nov 2006 13:56:38 +0100 MIME-Version: 1.0 Sent to CCL by: Ramon Crehuet [rcsqtc~!~iiqab.csic.es] Dear CCLers, I am studying a group transfer reaction and would like to perform a scan with a reaction coordinate defined as the difference of two distances (s=d1-d2). This seems to me a common reaction coordinate but I could not find a way to define it in Gaussian 03 manual. I'd like to use charges and thus I need the definition with Opt=Z-matrix, but if Redundant coordinates are necessary, I'll get by. Thanks for your attention. Ramon From owner-chemistry@ccl.net Tue Nov 28 10:24:00 2006 From: "Shobe, David David.Shobe]=[sud-chemie.com" To: CCL Subject: CCL:G: unusual opt/basis set combination Message-Id: <-33101-061128100127-8049-EC2ZncnG4jJGTPARuJ5qAQ::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: Tue, 28 Nov 2006 16:01:00 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe[*]sud-chemie.com] Ian, You may simply need more opt cycles with opt=tight. You can continue the optimization with "opt=readfc geom=check guess=read" or "opt=calcfc geom=check guess=read" --David Shobe Süd-Chemie, Inc. -----Original Message----- > From: owner-chemistry..ccl.net [mailto:owner-chemistry..ccl.net] Sent: Tuesday, November 28, 2006 7:59 AM To: Shobe, David Subject: CCL:G: unusual opt/basis set combination Sent to CCL by: Ian Hovell [hovell(0)cetem.gov.br] Dear CCLers, A collegue of mine is trying to optimise a benzene ring with the following command line using G03. # opt=tight b971 gen The gen keyword calls the following TZ2P basis set reproduced at the end of this message. The molcule optimises okay without the tight option and fails with it. Is the TZ2P basis set inappropriate for this one parameter hybrid functional? Any suggestions what I might try to get it to optimise? TIA Ian -H 0 S 3 1.00 52.560000000 0.253740000E-01 7.903000000 0.189684000 1.792000000 0.852933000 S 1 1.00 0.502000000 1.00000000 S 1 1.00 0.158000000 1.00000000 P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.500000000 1.00000000 **** -C 0 S 6 1.00 9471.00000 0.776000000E-03 1398.00000 0.621800000E-02 307.500000 0.335750000E-01 84.5400000 0.134278000 26.9100000 0.393668000 9.40900000 0.544169000 S 2 1.00 9.40900000 0.248075000 3.50000000 0.782844000 S 1 1.00 1.06800000 1.00000000 S 1 1.00 0.400200000 1.00000000 S 1 1.00 0.135100000 1.00000000 P 4 1.00 25.3700000 0.162950000E-01 5.77600000 0.102098000 1.78700000 0.340228000 0.65770000 0.668269000 P 1 1.00 0.248000000 1.00000000 P 1 1.00 0.910600000E-01 1.00000000 D 1 1.00 1.20000000 1.00000000 D 1 1.00 0.400000000 1.00000000 ****http://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 Tue Nov 28 11:10:01 2006 From: "Luciano Marchi marchio*_*unipr.it" To: CCL Subject: CCL:G: broken symmetry Message-Id: <-33102-061128105407-32023-wFg8JQggROeJHogp6+mtQA:server.ccl.net> X-Original-From: "Luciano Marchi " Date: Tue, 28 Nov 2006 10:54:07 -0500 Sent to CCL by: "Luciano Marchi " [marchio|a|unipr.it] Hello, I would like to evaluate antiferromagnetic/ferromagnetic coupling of a dinuclar chromium(III) complex. I have read in numerous papers that the B3LYP density functional gives good results if compared to experimental values. In these papers, the Authors usually adopt the broken-symmetry (BS) approach. Does this mean that they perform optimization with no symmetry elements relating the two atoms? How can I adopt this BS approach using gaussian03? At present I simply performed the opt as follows: p ub3lyp/gen opt=(redundant,nolinear) geom=connectivity pseudo=read gfprint gfinput test scf=maxcycle=300 2-Cr(III) (mu-OH) Opt. 0 7 ....... Thanks Luciano From owner-chemistry@ccl.net Tue Nov 28 12:06:01 2006 From: "Eric Breynaert eric.breynaert_+_biw.kuleuven.be" To: CCL Subject: CCL:G: Gaussian03 Error: Density matrix is not changing but DIIS error - Suggested solutions Message-Id: <-33103-061128120228-14933-+bZhLt62MRrBcHTJBlGxKA(_)server.ccl.net> X-Original-From: Eric Breynaert Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Tue, 28 Nov 2006 18:02:00 +0100 Mime-Version: 1.0 Sent to CCL by: Eric Breynaert [eric.breynaert_._biw.kuleuven.be] Thanks for the suggestions. I'm giving an overview below. 1/ - SCF=qc will probably solve the problem, albeit at a cost - Change the SCF converger to either SD, Quadratic or Fermi 2/ - lower the symmetry of optimize with and optimize with the "nosymm" keyword I solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed. In the case of the DIIS error the scf always took more than 100 cycles before the error, so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode. Regards, Eric u wrote: >Sent to CCL by: "Eric Breynaert" [Eric.breynaert]=[biw.kuleuven.be] >Hello all, > >I'm trying to optimize a transition metal >structure using DFT ub3lyp LANL2DZ basisset for >the metal center , 6-31G(d) for all other elements o.a. O, H, C, S, .... > >In most cases the optimisation succeeds. But >sometimes g03 generates the following error >after about 20 to 80 steps in the optimisation. > > Density matrix is not changing but DIIS error= 2.02D-05 CofLast= 3.35D-01. > The SCF is confused. > >I've already btried different approaches to get >arround this but nothing has succeeded. For >example, recalculating force constants on the >geometry obtained 1 or 2 steps before the error. >Forcing g03 to make a new guess at every step of >the optimisation using guess=(mix,always). > >Has anyone encountered such a problem before, or >do you know a solution to it ? > >Thanks, > >Kind Regards, > >Eric-- Eric Breynaert Labo voor Colloïdchemie Kasteelpark Arenberg 23 B-3001 Leuven Tel: +3216321457 Fax: +3216321998 Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm From owner-chemistry@ccl.net Tue Nov 28 12:40:00 2006 From: "Dimitrios A. Pantazis d.pantazis*chem.gla.ac.uk" To: CCL Subject: CCL: broken symmetry Message-Id: <-33104-061128122212-3613-nVf+BICiU/g20CcERyyjVg]_[server.ccl.net> X-Original-From: "Dimitrios A. Pantazis" Date: Tue, 28 Nov 2006 12:22:12 -0500 Sent to CCL by: "Dimitrios A. Pantazis" [d.pantazis|-|chem.gla.ac.uk] Hi Luciano, you can read the orbitals from the checkpoint file of the high-spin calculation (in your case, the septet) and run an unrestricted singlet calculation with the keyword Guess(Read,Nosymm). This should lead to the broken-symmetry solution (alpha and beta electrons are allowed to localise on different parts of the molecule, thus breaking wfn symmetry). Check the final spin densities (they should correspond to about +3 and -3 for the two metal centres) and also the value: for your BS "state" this might be close to 3. See Dai&Whangbo J.Chem.Phys.118,(2003),29 for a great discussion of broken-symmetry spin states and their S^2 expectation values. Dimitrios ---- Dr. Dimitrios A. Pantazis Computational Chemistry Group WestCHEM, Department of Chemistry Joseph Black Building University of Glasgow Glasgow G12 8QQ United Kingdom Telephone: +44 (0)141 330 8121 E-mail: d.pantazis ~~ chem.gla.ac.uk Web: http://www.chem.gla.ac.uk/staff/dimitp/ ---- From owner-chemistry@ccl.net Tue Nov 28 14:06:00 2006 From: "Daria Khvostichenko dkhvosti[*]uiuc.edu" To: CCL Subject: CCL:G: broken symmetry Message-Id: <-33105-061128133303-4686-v72+HBuunBBanEtnstxQkQ:_:server.ccl.net> X-Original-From: "Daria Khvostichenko" Date: Tue, 28 Nov 2006 13:33:01 -0500 Sent to CCL by: "Daria Khvostichenko" [dkhvosti^uiuc.edu] There is a detailed tutorial on how to create input for antiferromagnetic calculations if you have orbitals from high-spin calculations: http://www.gaussian.com/g_news/sum05/newsletter_g03_tips.htm Daria From owner-chemistry@ccl.net Tue Nov 28 23:41:00 2006 From: "X Yang xyang#%#chem.siu.edu" To: CCL Subject: CCL:G: extra field Message-Id: <-33106-061128193245-26943-6H8L5eEAL3mq4Z4vtBwC3Q]^[server.ccl.net> X-Original-From: "X Yang" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 28 Nov 2006 17:32:30 -0600 MIME-Version: 1.0 Sent to CCL by: "X Yang" [xyang!=!chem.siu.edu] HI CCLers, I would like to study the frontier orbitals of my molecule with an external electrostatic field added to the Hamilton. Is it able to do that in Gaussian? Thank you for your input! Jaimee