From owner-chemistry@ccl.net Mon May 28 11:38:00 2007 From: "salih Jibrin Al-jabour salih9522]-[yahoo.com" To: CCL Subject: CCL: information about Gamess-US Message-Id: <-34358-070528070422-18271-mK/nlsIcw0zsd3wF3EGYFA_-_server.ccl.net> X-Original-From: "salih Jibrin Al-jabour" Date: Mon, 28 May 2007 07:04:19 -0400 Sent to CCL by: "salih Jibrin Al-jabour" [salih9522]|[yahoo.com] Dear all, I am using Gamess-us in my PES calculation. but I dont know if I can use Gamess-US to calculate the coupling also. please if any one know if Gamess-US can do that tell me and if yes tell me how I can do that. Best regards salih jabour salih9522*yahoo.com From owner-chemistry@ccl.net Mon May 28 12:12:00 2007 From: "Bruce D Alexander glaikit_76-#-yahoo.co.uk" To: CCL Subject: CCL:G: Dealing with Force Constants using G98W Message-Id: <-34359-070528115259-27408-gOj10RHV9tZ2TWi9MXu0wA|a|server.ccl.net> X-Original-From: Bruce D Alexander Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 28 May 2007 15:52:53 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Bruce D Alexander [glaikit_76|,|yahoo.co.uk] Dear Marcos, Your question requires an answer that is too long for the space available here. Suffice to say, the fact you are looking at force constants in Gaussian is largely irrelevant when understanding how force constants relate to vibrational frequency. For the definitive text on vibrational theory, I'd recommend getting a hold on a copy of "Molecular Vibrations" by E. B. Wilson, J. C. Decius & P. C. Cross. A "lighter" description can be found in L. A. Woodward's "Introduction to the Theory of Molecular Vibrations and Vibrational Spectroscopy" (Oxford University Press) although finding a copy might be a challenge. Hope this helps. Bruce --- "Marcos A Lorono loronom]![hotmail.com" wrote: > > Sent to CCL by: "Marcos A Lorono" > [loronom=hotmail.com] > Dear Friends, > > I have been trying to understand the relation > between Force Constant in internal coordinates given > by Gaussian and the same but in mdyne/A given by > each frequencies, it must be a factor relating them, > but i cannot see it! > > sorry, any help! > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange characters on the top line to the {=} > sign. You can also > look up the X-Original-From: line in the mail > header.> > E-mail to administrators: CHEMISTRY-REQUEST{=}ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > ___________________________________________________________ Yahoo! Answers - Got a question? Someone out there knows the answer. Try it now. http://uk.answers.yahoo.com/ From owner-chemistry@ccl.net Mon May 28 14:39:01 2007 From: "Jesus Rodriguez-Otero qftjesus]-[usc.es" To: CCL Subject: CCL:G: Temporary files of G03 are twice larger for a 64-bit machine?? Message-Id: <-34360-070528135310-11695-6EcaXVDyVUTrvgKN6rN2Tg|a|server.ccl.net> X-Original-From: "Jesus Rodriguez-Otero" Content-Type: multipart/alternative; boundary="----=_Part_242989_18288988.1180372661769" Date: Mon, 28 May 2007 19:17:41 +0200 MIME-Version: 1.0 Sent to CCL by: "Jesus Rodriguez-Otero" [qftjesus-.-usc.es] ------=_Part_242989_18288988.1180372661769 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Netters, I am trying to compile Gaussian 03 on an 64-bit machine (AMD Opteron). I am able to run the program, but I have checked that temporary files are twice larger than those for the same calculation on 32-bit machines. Is this normal or maybe there is some kind of compilation error? Thanks, -- ********************************************* Jesus Rodriguez Otero Departamento de Quimica Fisica Facultad de Quimica Universidad de Santiago de Compostela 15782 Santiago de Compostela (SPAIN) Tel. +34-981-563100 ext. 14436 Fax +34-981-595012 ********************************************** ------=_Part_242989_18288988.1180372661769 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Netters,

I am trying to compile Gaussian 03 on an 64-bit machine (AMD Opteron). I am able to run the program, but I have checked that temporary files are twice larger than those for the same calculation on 32-bit machines.
Is this normal or maybe there is some kind of compilation error?


Thanks,

--

*********************************************
Jesus Rodriguez Otero
Departamento de Quimica Fisica
Facultad de Quimica
Universidad de Santiago de Compostela
15782 Santiago de Compostela (SPAIN)
Tel. +34-981-563100 ext. 14436
Fax +34-981-595012
********************************************** ------=_Part_242989_18288988.1180372661769-- From owner-chemistry@ccl.net Mon May 28 21:15:01 2007 From: "David Hose anthrax_brothers|hotmail.com" To: CCL Subject: CCL: condensed fukui indices (Calculation method). Message-Id: <-34361-070528191141-19356-pjMDWPIrMuyinszzRoNrSg * server.ccl.net> X-Original-From: "David Hose" Date: Mon, 28 May 2007 19:11:38 -0400 Sent to CCL by: "David Hose" [anthrax_brothers]_[hotmail.com] David, The procedure for running these calculations is as follows: 1. Optimise geometry at the required level of theory. 2. Use neutral geometry for the single point calculations of the anionic and cationic species at the same level of theory. 3. Calculate the fukui functions using the 'gross charge' of the atoms of interest. The 'gross charge' is the total number of electrons assigned to the atom by the charge method. Thus for a boron atom having a Mulliken charge of -0.5, the gross charge is 5.5 electrons [e.g. 5- (-0.5)]. I've run the example you quoted (BH2F) and included the results below. Atomic Charges and Molecular Energies. Neutral (-125.351929 au) Mull Nat B 0.286 0.897 H -0.007 -0.182 F -0.272 -0.535 Anionic (-125.274087 au) Mull Nat B -0.229 0.016 H -0.194 -0.214 F -0.383 -0.589 Cationic (-124.897959 au) Mull Nat B 0.304 0.954 H 0.371 0.213 F -0.045 -0.380 Fukui Functions Mull Nat F0(B) 0.267 0.469 F0(H) 0.283 0.214 F0(F) 0.169 0.105 F+(B) 0.515 0.881 F+(H) 0.187 0.032 F+(F) 0.111 0.054 F-(B) 0.018 0.057 F-(H) 0.378 0.395 F-(F) 0.227 0.155 Hope that helps. Regards, Dave. From: "David Reichert ReichertD**mir.wustl.edu" Reply-To: "CCL Subscribers" To: "Hose, David -id4ut-" Subject: CCL: condensed fukui indices Date: Thu, 24 May 2007 16:15:43 -0500 Hi all, I'm trying to get a handle on calculating condensed fukui indices following the method of Wang and Mortier (JACS 108(19) 1986 5708-5711) and am completely unable to reproduce any literature results. For example following Arulmozhiraja and Kolandaivel (Molec. Physics 90(1) 1997 55-62) they report indices for BH2F from HF/6-311G* calculations using Mulliken charges and Natural Population Analysis charges, when I try to repeat these I get nothing close. Does anyone have a reliable procedure, and or tips on doing this types of analysis? My neutral charges appear to match well to literature values so I figure I must be going wrong with the N-1 and N+1 calculations, but at this point I can't figure out what I'm doing wrong. thanks, -david David Reichert, Ph.D. Asst. Professor Radiology Washington University School of Medicine 510 S. Kingshighway, Campus Box 8225 St Louis, MO 63110 e-mail: reichertd!A!wustl.edu http://scoobie.wustl.edu/ voice: (314) 362-8461 fax: (314) 362-9940