From owner-chemistry@ccl.net Tue Jul 25 01:49:01 2006 From: "Tapan Gupta tapanjames() yahoo.com" To: CCL Subject: CCL:G: Scale factor Message-Id: <-32238-060725012219-13383-mqr/KkTbtrh5iMS8c48klg:server.ccl.net> X-Original-From: "Tapan Gupta" Date: Tue, 25 Jul 2006 01:22:18 -0400 Sent to CCL by: "Tapan Gupta" [tapanjames(_)yahoo.com] Dear Sir, In the Book "Exploring Chemistry with Electronic structure methods by J. B Foresman and Frisch" under the chapter Frequency calculations, the Scale factor are given as follows Method Scale Factor Frequency ZPE/Thermal HF/3-21G 0.9085 0.9409 HF/6-31G(d) 0.8929 0.9135 MP2(Full)/6-31G(d) 0.9427 0.9646 MP2(FC)/6-31G(d) 0.9434 0.9676 SVWN/6-31G(d) 0.9833 1.0079 BLYP/6-31G(d) 0.9940 1.0119 BL3YP/6-31G(d) 0.9613 0.9804 Further it is written that "You should be aware that the optimal scaling factors vary by basis set" My Question is that what will be the scaling factor if I am using 6-31G(d,p) basis set for a Opt+Freq Calculation of a molecule of 14 atoms using MP2 level of theory ? (As scale factor for 6-31G(d,p) is not given in the table) Whether this scale factor has to multiplied manually to each frequency or it is automatically done by Gaussian ? Also, if there is any other book/books which are best for using Gaussian then plsss tell me. Sorry if the Question is too Basic Thanks in advance Sincerely, Tapan From owner-chemistry@ccl.net Tue Jul 25 05:01:00 2006 From: "ALBERT POATER TEIXIDOR albert.poater^-^udg.es" To: CCL Subject: CCL:G: [CCL] PCM problem Message-Id: <-32239-060725045917-10515-DKwUDmLUpsr5uDvFVFM7BQ*server.ccl.net> X-Original-From: "ALBERT POATER TEIXIDOR" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 25 Jul 2006 10:58:57 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater:-:udg.es] Dear PCM users of Gaussian, I have made trials with all the mails I received and no solution is available for my system. I receive the following error message: ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 39. Tesserae with average area of 0.200 Ang**2. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ Using symmetry in molecular cavity generation. AdVTs1: ISph= 714 is engulfed by JSph= 716 but Ae( 714) is not yet zero! Error termination via Lnk1e in /estufa/soft/g03pedro/g03/l301.exe at Tue Jul 25 10:49:41 2006. Job cpu time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Anyone has any idea of what to do? From owner-chemistry@ccl.net Tue Jul 25 08:34:01 2006 From: "Petra Imhof Petra.Imhof{:}iwr.uni-heidelberg.de" To: CCL Subject: CCL: Workshop on Methods in Molecular Simulation Message-Id: <-32240-060725082927-18568-KaVt0Y9vNJpax9YafbUPGQ-#-server.ccl.net> X-Original-From: Petra Imhof Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 25 Jul 2006 13:21:56 +0200 MIME-Version: 1.0 Sent to CCL by: Petra Imhof [Petra.Imhof..iwr.uni-heidelberg.de] Dear colleagues, we invite you to participate in the upcoming workshop "Methods in Molecular Simulation 2006" which will be held on September 20-22, 2006, in IWR Heidelberg, Room 432 Im Neuenheimer Feld 368 69120 Heidelberg, Germany This is a link to the web site: http://spider.iwr.uni-heidelberg.de/~fnoe/MMS06/ The objective of the workshop is to report on new developments in the field of methods for molecular simulation, including the topics: - Network-based and Markov state models - Statistical Mechanics - Quantum and Quantum-Classical Methods - Multi-Scale and Coarse-Graining Methods - Protein Folding and Conformational Rearrangement There is also an introductory session on the morning of Sep 20th, which is meant to educate beginners in the field and researchers from other fields. The preliminary program contains the so-far confirmed invited speakers. Both contributed talks and poster presentations are welcome. If you are planning to give a contributed talk, please register as soon as possible. The sharp deadline for this is Sep 1st. There is no deadline for participation, but the registration may be closed at any time after Sep 1st because there is a natural limit to the number of attendants due to room size. Best regards, Petra Imhof From owner-chemistry@ccl.net Tue Jul 25 09:09:01 2006 From: "C. Garoufalis garoufal__physics.upatras.gr" To: CCL Subject: CCL: Molecular orbital energies plot Message-Id: <-32241-060724113315-17198-7ePCXW0zM97xl8unv0iQvw-$-server.ccl.net> X-Original-From: "C. Garoufalis" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 24 Jul 2006 17:34:58 +0300 MIME-Version: 1.0 Sent to CCL by: "C. Garoufalis" [garoufal__physics.upatras.gr] You can also use Origin with a data file of the form: 1 -87.121 1 -87.120 1 . 1 . 1 . 1 -80.205 1 -80.016 Do a scater graph and then choose very small symbol size an choose the option "drop line horizontally" I guess that you can also follow the same method with Excell Mpourmpakis Giannis gbourb . chemistry.uoc.gr wrote: > Sent to CCL by: Mpourmpakis Giannis [gbourb*chemistry.uoc.gr] > You can try the Origin program. Use the symbol "line" instead the square > and you can plot > the levels. Best regards, > Giannis > > > > Agalya Govindasamy agalya81|,|gmail.com wrote: > > >> Sent to CCL by: "Agalya Govindasamy" [agalya81(-)gmail.com] >> I have molecular orbital energies of some systems and i want to plot them >> in a single figure and compare the energy levels. I am not able to do >> this using Excel. Could anyone please tell if there is any software to make >> molecular orbital energy level plots.> >> >> >> >> >> >> > > > > -- ------------------------------------------------- Dr. Christos S. Garoufalis Dept. of Physics, Univ. of Patras, Greece email: garoufal[#]physics.upatras.gr Tel. +30 2610 997729 ------------------------------------------------- From owner-chemistry@ccl.net Tue Jul 25 09:55:00 2006 From: "Silviu Zilberman silviu,,Princeton.EDU" To: CCL Subject: CCL: using IGLO III basis set with ORCA Message-Id: <-32242-060725084524-25705-8+4vcRJZBkwaSgsIpMiJ2Q..server.ccl.net> X-Original-From: Silviu Zilberman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 25 Jul 2006 15:10:02 +0300 MIME-Version: 1.0 Sent to CCL by: Silviu Zilberman [silviu\a/Princeton.EDU] Dear all, I am trying to use the IGLO-III basis set with ORCA electronic structure code: The input file: ! UKS B3LYP TightSCF Grid4 NoFinalGrid Direct * xyz -2 2 Fe 4.593780000000 6.017220000000 6.643930000000 Fe 7.254070000000 5.607850000000 6.765160000000 S 6.027590000000 6.951800000000 8.245640000000 S 6.124800000000 6.842950000000 5.076680000000 S 9.177150000000 7.063250000000 6.722350000000 ... * %basis basis VTZP newgto Fe "IGLOIII" end newgto S "VTZPP" end end Output : ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ################################################### # -***- # # Developed by Frank Neese # # Max Planck Institute for Bioinorganic Chemistry # # D-45470 Muelheim/Ruhr # # Germany # # neese]^[mpi-muelheim.mpg.de # # # # All rights reserved # # -***- # ################################################### Program Version 2.4 - Revision 45 - (SVN: $Rev: 453$) ($Date: 2006-01-17 09:51:06 +0100 (Tue, 17 Jan 2006) $) Your calculation uses basis functions from basis IGLO-III Please cite in your paper: W. Kutzelnigg, U. Fleischer, M. Schindler, The IGLO-Method: Ab Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities, Springer-Verlag, Heidelberg, 1990, vol. 23. Basis-String:IGLOIIIError: no functions are added for atom-no 26 Error: no functions are added for atom-no 26 If I remove the basis change for Fe, it runs without a problem. Could anyone suggest a way out, or point me to my error? Thanks, Silviu. From owner-chemistry@ccl.net Tue Jul 25 10:30:00 2006 From: "Agalya Govindasamy agalya81{}gmail.com" To: CCL Subject: CCL: Quantum yield Message-Id: <-32243-060725081928-17950-NH0LBnK5uxEEXkmyJeBTqg::server.ccl.net> X-Original-From: "Agalya Govindasamy" Date: Tue, 25 Jul 2006 08:19:27 -0400 Sent to CCL by: "Agalya Govindasamy" [agalya81(_)gmail.com] Can anyone please tell me how to calculate electronic coupling between donor and acceptor in Donor-Acceptor systems. If anyone knows, can you please mention some references. Agalya From owner-chemistry@ccl.net Tue Jul 25 11:14:01 2006 From: "Patricia Lozano-Casal P.Lozano-Casal{=}ed.ac.uk" To: CCL Subject: CCL: Free codes for polymorph prediction Message-Id: <-32244-060725111151-13765-a88lv+uNlzDQjqK9qt0Hkw-$-server.ccl.net> X-Original-From: "Patricia Lozano-Casal" Date: Tue, 25 Jul 2006 11:11:51 -0400 Sent to CCL by: "Patricia Lozano-Casal" [P.Lozano-Casal..ed.ac.uk] Dear all CCL users, my name is Dr. Patricia Lozano-Casal and I work at the University of Edinburgh (UK) at the Institute for Materials and Processes. I am looking for free codes which can predict crystal structures, something like Polymorph Predictor but which free of charge. I would like to apply these codes to metal-organic frameworks in order to predict new possible structures. I would really appreciate any help you can give me in this matter. Thank you very much, Patricia -- Dr Patricia Lozano-Casal Institute for Materials and Processes School of Engineering and Electronics University of Edinburgh Kenneth Denbigh Building The King's Buildings Mayfield Road Edinburgh, EH9 3JL, United Kingdom E-mail: P.Lozano-Casal-$-ed.ac.uk From owner-chemistry@ccl.net Tue Jul 25 11:48:01 2006 From: "Abrash, Samuel sabrash*o*richmond.edu" To: CCL Subject: CCL:G: Scale factor Message-Id: <-32245-060725112656-5612-/nTmudLhDa9AlaIJWlFDdw+*+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: Tue, 25 Jul 2006 11:26:50 -0400 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash===richmond.edu] NIST's Computational Chemistry Comparison and Benchmark Database (also known as CCCBDB and found at http://srdata.nist.gov/cccbdb/ has scaling factors for a large number of combinations of theory and basis set. Go to the webpage cited above, and click on Vibrations. Scaling factors are in section C. Sam Abrash -----Original Message----- > From: owner-chemistry]-[ccl.net [mailto:owner-chemistry]-[ccl.net] Sent: Tuesday, July 25, 2006 2:11 AM To: Abrash, Samuel Subject: CCL:G: Scale factor Sent to CCL by: "Tapan Gupta" [tapanjames(_)yahoo.com] Dear Sir, In the Book "Exploring Chemistry with Electronic structure methods by J. B Foresman and Frisch" under the chapter Frequency calculations, the Scale factor are given as follows Method Scale Factor Frequency ZPE/Thermal HF/3-21G 0.9085 0.9409 HF/6-31G(d) 0.8929 0.9135 MP2(Full)/6-31G(d) 0.9427 0.9646 MP2(FC)/6-31G(d) 0.9434 0.9676 SVWN/6-31G(d) 0.9833 1.0079 BLYP/6-31G(d) 0.9940 1.0119 BL3YP/6-31G(d) 0.9613 0.9804 Further it is written that "You should be aware that the optimal scaling factors vary by basis set" My Question is that what will be the scaling factor if I am using 6-31G(d,p) basis set for a Opt+Freq Calculation of a molecule of 14 atoms using MP2 level of theory ? (As scale factor for 6-31G(d,p) is not given in the table) Whether this scale factor has to multiplied manually to each frequency or it is automatically done by Gaussian ? Also, if there is any other book/books which are best for using Gaussian then plsss tell me. Sorry if the Question is too Basic Thanks in advance Sincerely, Tapanhttp://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 Jul 25 12:23:00 2006 From: "Pablo Vitoria pablo.vitoria{=}ehu.es" To: CCL Subject: CCL:G: using IGLO III basis set with ORCA Message-Id: <-32246-060725110304-13374-zpCGDIyhCc1AGdt062PHAw:server.ccl.net> X-Original-From: "Pablo Vitoria" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1" Date: Tue, 25 Jul 2006 16:25:54 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: "Pablo Vitoria"[pablo.vitoria : ehu.es] Hi Silviu, After checking EMSL Gaussian basis set database (http://www.emsl.pnl.gov/forms/basisform.html), IGLO-III seems to be only defined for H,B-F,Al-Cl. Best regards Pablo > Sent to CCL by: Silviu Zilberman [silviu\a/Princeton.EDU] > Dear all, > > I am trying to use the IGLO-III basis set with ORCA electronic structure > code: > > The input file: > > ! UKS B3LYP TightSCF Grid4 NoFinalGrid Direct > > * xyz -2 2 > Fe 4.593780000000 6.017220000000 6.643930000000 > Fe 7.254070000000 5.607850000000 6.765160000000 > S 6.027590000000 6.951800000000 8.245640000000 > S 6.124800000000 6.842950000000 5.076680000000 > S 9.177150000000 7.063250000000 6.722350000000 > ... > > * > > %basis > basis VTZP > newgto Fe "IGLOIII" end > newgto S "VTZPP" end > end > > > Output : > > ***************** > * O R C A * > ***************** > > --- An Ab Initio, DFT and Semiempirical electronic structure > package --- > > ################################################### > # -***- # > # Developed by Frank Neese # > # Max Planck Institute for Bioinorganic Chemistry # > # D-45470 Muelheim/Ruhr # > # Germany # > # neese,mpi-muelheim.mpg.de # > # # > # All rights reserved # > # -***- # > ################################################### > > Program Version 2.4 - Revision 45 - > (SVN: $Rev: 453$) > ($Date: 2006-01-17 09:51:06 +0100 (Tue, 17 Jan 2006) $) > > Your calculation uses basis functions from basis IGLO-III > Please cite in your paper: > W. Kutzelnigg, U. Fleischer, M. Schindler, The IGLO-Method: Ab Initio > Calculation and Interpretation of NMR Chemical Shifts and Magnetic > Susceptibilities, Springer-Verlag, Heidelberg, 1990, vol. 23. > Basis-String:IGLOIIIError: no functions are added for atom-no 26 > Error: no functions are added for atom-no 26 > > > If I remove the basis change for Fe, it runs without a problem. > > Could anyone suggest a way out, or point me to my error? > > Thanks, Silviu.> > > > -- ******************************** Pablo Vitoria Garcia Dpto. Química Inorgánica, Fac. Ciencias Universidad del País Vasco (UPV/EHU) Aptdo. 644, 48080 Bilbao (Bizkaia) Tfno. +34 946015992 Fax +34 946013500 ******************************** From owner-chemistry@ccl.net Tue Jul 25 12:58:00 2006 From: "Russell D Johnson III russell.johnson.]_[.nist.gov" To: CCL Subject: CCL:G: Scale factor Message-Id: <-32247-060725105343-12607-T79+31KDHsUPoTN12efp0w]_[server.ccl.net> X-Original-From: Russell D Johnson III Content-Type: text/plain; charset="us-ascii" Date: Tue, 25 Jul 2006 10:02:05 -0400 Mime-Version: 1.0 Sent to CCL by: Russell D Johnson III [russell.johnson:+:nist.gov] Dear Tapan Gupta, The NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB), at: http://srdata.nist.gov/cccbdb , lists many vibrational scaling factors for reproducing fundamental frequencies. For MP2/6-31G(d,p) the CCCBDB has a scale factor of 0.937. You can also select molecules from around 400 that have experimental vibrational frequencies in the CCCBDB and have the website calculate a scaling factor using those molecules. There is in general very little dependence on basis set (See our paper: "Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies" Irikura, K. K.; Johnson, R. D., III; Kacker, R. N. J. Phys. Chem. A.; 2005; 109(37); 8430-8437 ) Russ Johnson At 02:11 2006-07-25, you wrote: >Sent to CCL by: "Tapan Gupta" [tapanjames(_)yahoo.com] >Dear Sir, > In the Book "Exploring Chemistry with Electronic structure methods by J. B Foresman and Frisch" under the chapter Frequency calculations, the Scale factor are given as follows > >Method Scale Factor > > Frequency ZPE/Thermal >HF/3-21G 0.9085 0.9409 >HF/6-31G(d) 0.8929 0.9135 >MP2(Full)/6-31G(d) 0.9427 0.9646 >MP2(FC)/6-31G(d) 0.9434 0.9676 >SVWN/6-31G(d) 0.9833 1.0079 >BLYP/6-31G(d) 0.9940 1.0119 >BL3YP/6-31G(d) 0.9613 0.9804 > >Further it is written that "You should be aware that the optimal scaling factors vary by basis set" >My Question is that what will be the scaling factor if I am using 6-31G(d,p) basis set for a Opt+Freq Calculation of a molecule of 14 atoms using MP2 level of theory ? (As scale factor for 6-31G(d,p) is not given in the table) >Whether this scale factor has to multiplied manually to each frequency or it is automatically done by Gaussian ? Also, if there is any other book/books which are best for using Gaussian then plsss tell me. Dr. Russell D. Johnson III Research Chemist National Institute of Standards and Technology Computational Chemistry Group 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice: 301+975-2513 fax:301+869-4020 email: russell.johnson|nist.gov From owner-chemistry@ccl.net Tue Jul 25 13:33:01 2006 From: "Jozsef Csontos jozsefcsontos-,-creighton.edu" To: CCL Subject: CCL:G: does a raid improve the performance of gaussian for windows? Message-Id: <-32248-060725114212-9706-YbbQtOuAaOtIs8uD7evOQw#%#server.ccl.net> X-Original-From: Jozsef Csontos Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 25 Jul 2006 10:41:55 -0500 Mime-Version: 1.0 Sent to CCL by: Jozsef Csontos [jozsefcsontos]-[creighton.edu] Hello, first of all, I have no experience with your planned configuration (gaussian, windows and intel), but I have got some experience in using gaussian on amd linux cluster. So, the followings are just thoughts: I would check the price/performance ratio of both intel-dual-core and amd-opteron-dual-core. (Last time, amd was better.) Considering raid, your gaussian scratch partition should be a raid 0 disk (two identical scsi or sata or ide drives - striping). This means optimally you need at least 3 disks 1 for the system and 2 for the raid. There is no redundancy at this raid level, but there is no need for that. What you need is speed. Taking into consideration the low price of hard disks, probably it is worth its price and you get improved performance. By the way, the hardware raid solution should be better for you. Best wishes, Jozsef On Mon, 2006-07-24 at 16:59 -0400, Silvina C. Pellegrinet pellegrinet[A]iquios.gov.ar wrote: > Sent to CCL by: "Silvina C. Pellegrinet" [pellegrinet+/-iquios.gov.ar] > Hello! > > I'd be grateful if anyone could send me any information regarding the performance of gaussian for windows in a PC using a raid of two disks. Is it worth spending the money in two disks? what kind of raid should this be? > The other main components i'm planning to buy include Intel D820 Dual core processor, Intel motherboard and 2x1GB DDR 400MHz RAM. > Thank you very much in advance for your help! > Regards > > Silvina> > > -- Jozsef Csontos, Ph.D. Department of Biomedical Sciences Creighton University, Omaha, NE From owner-chemistry@ccl.net Tue Jul 25 14:08:01 2006 From: "james vivian jamestvivian##msn.com" To: CCL Subject: CCL: Quantum yield Message-Id: <-32249-060725121927-30025-UCBBf4FAunbCcv4NRNUogg .. server.ccl.net> X-Original-From: "james vivian" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 25 Jul 2006 11:08:02 -0400 MIME-Version: 1.0 Sent to CCL by: "james vivian" [jamestvivian||msn.com] A reasonable starting point: 1. M. Bixon, J. Jortner, Adv. Chem. Phys. 106 (1999) 35. 2. R.A. Marcus, N. Sutin, Biochim. Biophys. Acta 811 (1985) 2148. Also worth a look-up: E. Carter, J.T. Hynes, J. Chem. Phys. 94 (1991) 5961 And J.N. Gehlen, M. Marchi, D. Chandler, Science 263 (1994) 499. "...and references therein" seems to apply in all cases. > -----Original Message----- > From: owner-chemistry]![ccl.net [mailto:owner-chemistry]![ccl.net] > Sent: Tuesday, July 25, 2006 10:33 AM > To: Vivian, James T > Subject: CCL: Quantum yield > > Sent to CCL by: "Agalya Govindasamy" [agalya81(_)gmail.com] > Can anyone please tell me how to calculate electronic coupling between > donor and acceptor in Donor-Acceptor systems. > If anyone knows, can you please mention some references. > > Agalya> > From owner-chemistry@ccl.net Tue Jul 25 14:50:00 2006 From: "Tapan Gupta tapanjames__yahoo.com" To: CCL Subject: CCL: Scale factor Message-Id: <-32250-060725144817-19270-7zxWW4preL+cmKa36ykqBw[*]server.ccl.net> X-Original-From: "Tapan Gupta" Date: Tue, 25 Jul 2006 14:48:16 -0400 Sent to CCL by: "Tapan Gupta" [tapanjames%yahoo.com] Dear Sir, I would like to clarify that suppose the part of the output file of Opt+Freq Calculation using RHF/6-31G(d,p) is pasted below 10 11 12 A A A Frequencies -- 635.5344 782.5041 842.1397 Red. masses -- 7.1980 4.8876 1.2407 Frc consts -- 1.7129 1.7633 0.5184 IR Inten -- 2.3924 0.1266 87.2927 Raman Activ -- 6.9390 0.0278 0.5502 Depolar (P) -- 0.5105 0.7500 0.7373 Depolar (U) -- 0.6760 0.8571 0.8488 Now according to the link http://srdata.nist.gov/cccbdb the scale factor for RHF/6-31G(d,p) is 0.903. Now I would like to ask that whether the "Frequency" , "IR Inten" and "Raman Activ" all of them will be multiplied by scale factor 0.903 separately or only the Frequency(First Option i.e. 635.5344). Further Scale factor for HF/6-31G(d) given in the link is 0.899 whereas In the Book "Exploring Chemistry with Electronic structure methods by J. B Foresman and Frisch" under the chapter Frequency calculations, the Scale factor for HF/6-31G(d) is given as 0.8929. I would like to ask why there is difference between the two same scale factors (although it is very small)? Please correct me If I am wrong at any place. Is there any website giving free IR and Raman Spectrum of Organic molecules then pls tell me as my resources are extremely low. Sorry if the question is too basic Thanks a lot for your consideration Sincerely, Tapan From owner-chemistry@ccl.net Tue Jul 25 15:59:01 2006 From: "Shobe, David dshobe__sud-chemieinc.com" To: CCL Subject: CCL: Scale factor Message-Id: <-32251-060725155800-8545-OsHDWYPaT7K5NBW8tpye6Q#,#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, 25 Jul 2006 21:57:49 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe^sud-chemieinc.com] Tapan, Don't multiply the IR intensities or the Raman intensities by the scale factor. The scale factors are for the frequencies, and for certain thermodynamic quantities that depend on the frequencies. For free spectra of organic compounds: http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi. You can also find some at http://webbook.nist.gov. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] Sent: Tuesday, July 25, 2006 2:56 PM To: Shobe, David Subject: CCL: Scale factor Sent to CCL by: "Tapan Gupta" [tapanjames%yahoo.com] Dear Sir, I would like to clarify that suppose the part of the output file of Opt+Freq Calculation using RHF/6-31G(d,p) is pasted below 10 11 12 A A A Frequencies -- 635.5344 782.5041 842.1397 Red. masses -- 7.1980 4.8876 1.2407 Frc consts -- 1.7129 1.7633 0.5184 IR Inten -- 2.3924 0.1266 87.2927 Raman Activ -- 6.9390 0.0278 0.5502 Depolar (P) -- 0.5105 0.7500 0.7373 Depolar (U) -- 0.6760 0.8571 0.8488 Now according to the link http://srdata.nist.gov/cccbdb the scale factor for RHF/6-31G(d,p) is 0.903. Now I would like to ask that whether the "Frequency" , "IR Inten" and "Raman Activ" all of them will be multiplied by scale factor 0.903 separately or only the Frequency(First Option i.e. 635.5344). Further Scale factor for HF/6-31G(d) given in the link is 0.899 whereas In the Book "Exploring Chemistry with Electronic structure methods by J. B Foresman and Frisch" under the chapter Frequency calculations, the Scale factor for HF/6-31G(d) is given as 0.8929. I would like to ask why there is difference between the two same scale factors (although it is very small)? Please correct me If I am wrong at any place. Is there any website giving free IR and Raman Spectrum of Organic molecules then pls tell me as my resources are extremely low. Sorry if the question is too basic Thanks a lot for your consideration Sincerely, Tapanhttp://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.