From smori@utsc.s.u-tokyo.ac.jp Mon Feb 19 06:48:11 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.7.1/950822.1) id GAA11630; Mon, 19 Feb 1996 06:06:09 -0500 (EST) Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA25322; Mon, 19 Feb 96 20:05:10 JST Date: Mon, 19 Feb 96 20:05:10 JST From: Seiji Mori Message-Id: <9602191105.AA25322@utsc.s.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: Reliablity of B3LYP functional in heavy metals Dear netters. 1. Do you know that the reliabilities of B3LYP functional in heavy atoms such as Au, Hg, Pb , especially Hg, and these complexes (IP, structure, thermodynamics, and so on)? Would you please show references? 2. In the present, I will select Stevens' ECP in heavy atoms. Stevens, W. J. et al. Can. J. Chem, 1992, 70, 612. Dolg's ECP(Theoretica Chim Acta, 1990, 77, 123) is more useful than Stevens', because that is more popular and larger basis set than Stevens'. It's pity that, I think, in Gaussian 9X, we cannot use Dolg's ECP . That is because I think , in the pseudopotential of Hg, the projection of angular symmetry l=4 (g) is not treated in G9X. Really true? If not, please send me the input example using Dolg's ECP. Thanks in advance Seiji Mori ############################################################## Seiji Mori Graduate student in Nakamura Laboratory (Lab. of Physical Organic Chemistry) Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori@utsc.s.u-tokyo.ac.jp ############################################################## From wojnow@tiger.chem.uw.edu.pl Mon Feb 19 07:48:08 1996 Received: from tiger.chem.uw.edu.pl for wojnow@tiger.chem.uw.edu.pl by www.ccl.net (8.7.1/950822.1) id HAA11896; Mon, 19 Feb 1996 07:20:41 -0500 (EST) Received: from wojtek.chem.uw.edu.pl by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA14416; Mon, 19 Feb 1996 13:18:35 -0600 Message-Id: <9602191918.AA14416@tiger.chem.uw.edu.pl> To: "chemistry@www.ccl.net" Subject: Localization and excitation in g92 Date: Mon, 19 Feb 96 13:24:14 -0500 From: Wojtek X-Mailer: E-Mail Connection v2.5.03 -- [ From: Wojtek * EMC.Ver #2.5.02 ] -- Dear Neters ! I'd like to ask about a set of commands to realize following quantum- chemical calculations in Gaussian 92 : 1) to find a Hartree-Fock wave function for a molecule, 2) to localize a canonical orbitals , 3) to replace one localized occupied orbital with one localized virtual orbital and to calculate mean energy with such excited determinant. I have been obtained following results so far, using molecule of water as an example: 1)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ******************* output: scf calculations, Molecular Orbital Coefficients for delocalized orbitals. 2)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=(read,local,only) pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ************************** output: again delocalized orbitals (inspite of local command). 3)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=(read,alter) pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 2,6 ********************************* output: no output,bsh: 15588 Memory fault: A memory image file is created as "core". 4)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=only pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ******************************* output: localized orbitals-why? 5)How to properly calculate H(i,i), where i-determinant with one excitation on localized orbital ? I would be very obliged for right sugestion -- Wojtek Nowaczek wojnow@tiger.chem.uw.edu.pl From grzesb@asp.biogeo.uw.edu.pl Mon Feb 19 09:48:08 1996 Received: from asp.biogeo.uw.edu.pl for grzesb@asp.biogeo.uw.edu.pl by www.ccl.net (8.7.1/950822.1) id JAA13025; Mon, 19 Feb 1996 09:31:25 -0500 (EST) Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA16734; Mon, 19 Feb 96 15:55:06 +0100 Date: Mon, 19 Feb 96 15:55:06 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9602191455.AA16734@asp.biogeo.uw.edu.pl> To: chemistry@www.ccl.net Subject: G94: Out of memory in l303 Dear Netters, I am quite new in using G94. So maybe it is a FAQ ... . I have a system with 138 basis functions. (H2O...ZN2+) and I use 6-311(2df,2pd) basis set. Until I request at least 10MW memory (%Mem=6 000 000), I get a message: (Enter /scratch/gaussian_OSF1/g94/l303.exe) DipDrv: MaxL=1. Out of memory in DipPsm. Error termination via Lnk1e in /scratch/gaussian_OSF1/g94/l303.exe. In G94 User Reference I found that l303 calculates multipole integrals. My question are: ^^^^^^^^^^^^^^^ 1) What are these "multipole integrals"Remote server has closed connection 2) Is there any way to force Gaussian to use smaller amount of memory ? ( I tried SCF=DIRECT or SCF=CONVENTIONAL or INT=NoRaffinetti and other options ) Thak for nay help. I will summarize if there will be any interest . Grzegorz Bakalarski Warsaw University grzesb@icm.edu.pl From MAILER-DAEMON@www.ccl.net Mon Feb 19 04:13 EST 1996 Received: from perseus for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.1/950822.1) id EAA11207; Mon, 19 Feb 1996 04:12:50 -0500 (EST) Received: from iqs.url.es (iqslog.url.es) by perseus (5.x/16.2) id AA01840; Mon, 19 Feb 1996 10:06:57 +0100 Received: from mompou.iqs.url.es ([193.145.86.4]) by iqs.url.es (5.0/SMI-SVR4) id AA00822; Mon, 19 Feb 1996 10:08:37 --100 Date: Mon, 19 Feb 1996 10:10:34 +0000 (CUT) From: Carles Colominas To: CHEMISTRY@www.ccl.net Subject: Theoretical studies on Nitriles Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 818 Status: R Dear netters, our group is working on the topic of reactivity of the cyano group in acidic solution. We would be very grateful if some of you could suggest to us useful references about theoretical studies of additions to nitrile bonds or multiple bonds in general. Although we are interested in mechanistic studies related works are also wellcome. I'll summarize the responses. Thank you in advance, _______________________________________________________________________ Carles Colominas Dept. of Org. Chem. E-mail ccolo@mompou.iqs.url.es Institut Quimic de Sarria. TEL: (34-3)-203.89.00 Universitat Ramon Llull. FAX: (34-3)-205.62.66 Via Augusta 390. 08017-Barcelona. CATALONIA. _______________________________________________________________________ From MAILER-DAEMON@www.ccl.net Mon Feb 19 04:13 EST 1996 Received: from perseus for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.1/950822.1) id EAA11207; Mon, 19 Feb 1996 04:12:50 -0500 (EST) Received: from iqs.url.es (iqslog.url.es) by perseus (5.x/16.2) id AA01840; Mon, 19 Feb 1996 10:06:57 +0100 Received: from mompou.iqs.url.es ([193.145.86.4]) by iqs.url.es (5.0/SMI-SVR4) id AA00822; Mon, 19 Feb 1996 10:08:37 --100 Date: Mon, 19 Feb 1996 10:10:34 +0000 (CUT) From: Carles Colominas To: CHEMISTRY@www.ccl.net Subject: Theoretical studies on Nitriles Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 818 Status: R Dear netters, our group is working on the topic of reactivity of the cyano group in acidic solution. We would be very grateful if some of you could suggest to us useful references about theoretical studies of additions to nitrile bonds or multiple bonds in general. Although we are interested in mechanistic studies related works are also wellcome. I'll summarize the responses. Thank you in advance, _______________________________________________________________________ Carles Colominas Dept. of Org. Chem. E-mail ccolo@mompou.iqs.url.es Institut Quimic de Sarria. TEL: (34-3)-203.89.00 Universitat Ramon Llull. FAX: (34-3)-205.62.66 Via Augusta 390. 08017-Barcelona. CATALONIA. _______________________________________________________________________ From MAILER-DAEMON@www.ccl.net Mon Feb 19 04:13 EST 1996 Received: from perseus for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.1/950822.1) id EAA11207; Mon, 19 Feb 1996 04:12:50 -0500 (EST) Received: from iqs.url.es (iqslog.url.es) by perseus (5.x/16.2) id AA01840; Mon, 19 Feb 1996 10:06:57 +0100 Received: from mompou.iqs.url.es ([193.145.86.4]) by iqs.url.es (5.0/SMI-SVR4) id AA00822; Mon, 19 Feb 1996 10:08:37 --100 Date: Mon, 19 Feb 1996 10:10:34 +0000 (CUT) From: Carles Colominas To: CHEMISTRY@www.ccl.net Subject: Theoretical studies on Nitriles Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 818 Status: R Dear netters, our group is working on the topic of reactivity of the cyano group in acidic solution. We would be very grateful if some of you could suggest to us useful references about theoretical studies of additions to nitrile bonds or multiple bonds in general. Although we are interested in mechanistic studies related works are also wellcome. I'll summarize the responses. Thank you in advance, _______________________________________________________________________ Carles Colominas Dept. of Org. Chem. E-mail ccolo@mompou.iqs.url.es Institut Quimic de Sarria. TEL: (34-3)-203.89.00 Universitat Ramon Llull. FAX: (34-3)-205.62.66 Via Augusta 390. 08017-Barcelona. CATALONIA. _______________________________________________________________________ From grzesb@asp.biogeo.uw.edu.pl Mon Feb 19 09:31 EST 1996 Received: from asp.biogeo.uw.edu.pl for grzesb@asp.biogeo.uw.edu.pl by www.ccl.net (8.7.1/950822.1) id JAA13025; Mon, 19 Feb 1996 09:31:25 -0500 (EST) Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA16734; Mon, 19 Feb 96 15:55:06 +0100 Date: Mon, 19 Feb 96 15:55:06 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9602191455.AA16734@asp.biogeo.uw.edu.pl> To: chemistry@www.ccl.net Subject: G94: Out of memory in l303 Content-Type: text Content-Length: 866 Status: RO Dear Netters, I am quite new in using G94. So maybe it is a FAQ ... . I have a system with 138 basis functions. (H2O...ZN2+) and I use 6-311(2df,2pd) basis set. Until I request at least 10MW memory (%Mem=6 000 000), I get a message: (Enter /scratch/gaussian_OSF1/g94/l303.exe) DipDrv: MaxL=1. Out of memory in DipPsm. Error termination via Lnk1e in /scratch/gaussian_OSF1/g94/l303.exe. In G94 User Reference I found that l303 calculates multipole integrals. My question are: ^^^^^^^^^^^^^^^ 1) What are these "multipole integrals"Remote server has closed connection 2) Is there any way to force Gaussian to use smaller amount of memory ? ( I tried SCF=DIRECT or SCF=CONVENTIONAL or INT=NoRaffinetti and other options ) Thak for nay help. I will summarize if there will be any interest . Grzegorz Bakalarski Warsaw University grzesb@icm.edu.pl From smori@utsc.s.u-tokyo.ac.jp Mon Feb 19 06:06 EST 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.7.1/950822.1) id GAA11630; Mon, 19 Feb 1996 06:06:09 -0500 (EST) Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA25322; Mon, 19 Feb 96 20:05:10 JST Date: Mon, 19 Feb 96 20:05:10 JST From: Seiji Mori Message-Id: <9602191105.AA25322@utsc.s.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: Reliablity of B3LYP functional in heavy metals Content-Type: text Content-Length: 1144 Status: RO Dear netters. 1. Do you know that the reliabilities of B3LYP functional in heavy atoms such as Au, Hg, Pb , especially Hg, and these complexes (IP, structure, thermodynamics, and so on)? Would you please show references? 2. In the present, I will select Stevens' ECP in heavy atoms. Stevens, W. J. et al. Can. J. Chem, 1992, 70, 612. Dolg's ECP(Theoretica Chim Acta, 1990, 77, 123) is more useful than Stevens', because that is more popular and larger basis set than Stevens'. It's pity that, I think, in Gaussian 9X, we cannot use Dolg's ECP . That is because I think , in the pseudopotential of Hg, the projection of angular symmetry l=4 (g) is not treated in G9X. Really true? If not, please send me the input example using Dolg's ECP. Thanks in advance Seiji Mori ############################################################## Seiji Mori Graduate student in Nakamura Laboratory (Lab. of Physical Organic Chemistry) Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori@utsc.s.u-tokyo.ac.jp ############################################################## From wojnow@tiger.chem.uw.edu.pl Mon Feb 19 07:20 EST 1996 Received: from tiger.chem.uw.edu.pl for wojnow@tiger.chem.uw.edu.pl by www.ccl.net (8.7.1/950822.1) id HAA11896; Mon, 19 Feb 1996 07:20:41 -0500 (EST) Received: from wojtek.chem.uw.edu.pl by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA14416; Mon, 19 Feb 1996 13:18:35 -0600 Message-Id: <9602191918.AA14416@tiger.chem.uw.edu.pl> To: "chemistry@www.ccl.net" Subject: Localization and excitation in g92 Date: Mon, 19 Feb 96 13:24:14 -0500 From: Wojtek X-Mailer: E-Mail Connection v2.5.03 Content-Type: text Content-Length: 1806 Status: RO -- [ From: Wojtek * EMC.Ver #2.5.02 ] -- Dear Neters ! I'd like to ask about a set of commands to realize following quantum- chemical calculations in Gaussian 92 : 1) to find a Hartree-Fock wave function for a molecule, 2) to localize a canonical orbitals , 3) to replace one localized occupied orbital with one localized virtual orbital and to calculate mean energy with such excited determinant. I have been obtained following results so far, using molecule of water as an example: 1)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ******************* output: scf calculations, Molecular Orbital Coefficients for delocalized orbitals. 2)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=(read,local,only) pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ************************** output: again delocalized orbitals (inspite of local command). 3)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=(read,alter) pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 2,6 ********************************* output: no output,bsh: 15588 Memory fault: A memory image file is created as "core". 4)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=only pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ******************************* output: localized orbitals-why? 5)How to properly calculate H(i,i), where i-determinant with one excitation on localized orbital ? I would be very obliged for right sugestion -- Wojtek Nowaczek wojnow@tiger.chem.uw.edu.pl From elewars@alchemy.chem.utoronto.ca Mon Feb 19 12:48:15 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.1/950822.1) id MAA14506; Mon, 19 Feb 1996 12:17:16 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.3/8.7.3) id MAA29448 for chemistry@www.ccl.net; Mon, 19 Feb 1996 12:17:12 -0500 (EST) Date: Mon, 19 Feb 1996 12:17:12 -0500 (EST) From: "E. Lewars" Message-Id: <199602191717.MAA29448@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: BIG AB INITIO JOBS 1996 Feb 19 Albeiro Restrepo asked about the biggest systems that have been studied by ab initio, and the reliability of the results. I don't claim that these are the biggest anyone has looked at, but they are at the high end of ab initio jobs: (1) MP2(FC)/6-311G** (312 basis funtions) on C6H5-C:::C-C6H5: S. Saebo and J. Almlof et al, THEOCHEM 59, 361 (1989). (2) MP2/6-31G* optimizations on porphyrins, ca 20 heavy atoms. At the MP2 level, unlike the HF, the known, dampened bond alternation characteristic of these aromatic systems is evident. _Long_ calc's. See L. Paquette et al, ca. 1995 (J Am Chem Soc?). (3) For a short, very useful review of work on ab initio etc calc's and their reliability, see I. N. Levine, _Quantum Chemistry_, 4th Ed., Prentice Hall, 1991, Chapters 15, 16, 17. Errol Lewars From sschulz@chemie.fu-berlin.de Mon Feb 19 15:48:11 1996 Received: from weasel.chemie.fu-berlin.de for sschulz@chemie.fu-berlin.de by www.ccl.net (8.7.1/950822.1) id PAA18645; Mon, 19 Feb 1996 15:12:16 -0500 (EST) Received: by weasel.chemie.fu-berlin.de (1.37.109.16/16.2) id AA258940736; Mon, 19 Feb 1996 21:12:16 +0100 Date: Mon, 19 Feb 1996 21:12:16 +0100 (MEZ) From: Stefan Schulz To: chemistry@www.ccl.net Subject: Molecular Orbitals with MOLDEN Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, up to now I have represented my Hartree Fock molecular orbitals using the program MOLDEN, but with a 21 electron system was only able to display the first 16 orbitals. Is there a way of displaying more than these 16 orbitals or do I have to modify the source code for that purpose ? Any help will be greatly appreciated. Regards Stefan Schulz =-=-=-=-this message is transmitted on 100 % recycled electrons-=-=-=-= | | | | sschulz@chemie.fu-berlin.de | Stefan Schulz | | Tel. ++49/30/838 5384 | FU Berlin - Theoretical Chemistry | | ++49/30/838 2351 | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From owner-chemistry@ccl.net Mon Feb 19 16:48:11 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id QAA19150; Mon, 19 Feb 1996 16:47:34 -0500 (EST) Received: from theory.tc.cornell.edu for short@tc.cornell.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA24948; Mon, 19 Feb 1996 16:47:33 -0500 (EST) Received: from [128.84.181.50] (HELEN.TC.CORNELL.EDU [128.84.181.50]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id QAA52496; Mon, 19 Feb 1996 16:46:23 -0500 Date: Mon, 19 Feb 1996 16:46:23 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: CHMINF-L@iubvm.ucs.indiana.edu, chem-com@mailbase.ac.uk, chem-mod@mailbase.ac.uk, CHEME-L@PSUVM.PSU.EDU, chemistry@ccl.net From: short@TC.Cornell.EDU (Faith Short) Subject: news release please distribute this release to your chemistry list. chminf-l chem-comp chem-mod cheme-l chemistry thank you. New CTC Corporate Partner to Parallelize Quantum Chemistry Software Suite =46or Immediate Release =46ebruary 7, 1996 Ithaca, NY-Schr=F6dinger, Inc., of Pasadena, California, has joined the Cornell Theory Center's (CTC) Corporate Partnership Program to develop a parallelized version of its quantum chemistry software suite for scalable computing architectures. "Access to the Theory Center's corporate program will help Schr=F6dinger deliver a parallelized version of PS-GVB quantum chemistry software to the U.S. research community faster and more efficiently," explained Schr=F6dinge= r president, Murco Ringnalda. "Researchers in both industry and education are excited about the prospect of seeing the duration of their quantum chemistry calculations reduced from one week to less than one day." Timely and accurate calculations of realistic molecular systems require fast computer execution speeds and highly efficient software. Scalably parallel computing architectures, such as the IBM RS/6000 SP, use standardized components that are designed to maintain performance as they scale from a few to dozens or even hundreds of processors. Schr=F6dinger is committed to the development of highly refined and efficien= t software to solve electronic structure problems. In recent years, Schr=F6dinger has developed new approaches to solving ab initio electronic structure equations that involve pseudospectral methods. These new algorithms are now available in Schr=F6dinger's PS-GVB software suite. "The Cornell Theory Center is eager to accelerate the development of robust parallel applications for the high performance computing market," emphasized Peter M. Siegel, director of the Corporate Partnership Program. "Our partnership with Schr=F6dinger is an important example of our work with software developers; other software partners and users include ADAPCO, BIOSYM, Candle Corporation, GrammaTech, MathWorks, and Ronin Systems." Companies interested in accessing CTC's IBM and Silicon Graphics computing environment should contact Paul Redfern at red@tc.cornell.edu for more information. CTC, one of four high performance computing and communications centers supported by the National Science Foundation, operates the world's largest IBM SP system. Activities of CTC are also funded by New York State, the Advanced Research Projects Agency, the National Center for Research Resources at the National Institutes of Health, IBM, and other members of CTC's Corporate Partnership Program. =46or more information, contact Linda Callahan, Director of External Relations, Cornell Theory Center: e-mail: cal@tc.cornell.edu phone: 607-254-8610 fax: 607-254-8888 http://www.tc.cornell.edu/ =46or information about Schr=F6dinger, Inc., contact Murco Ringnalda: e-mail: info@psgvb.com phone: 818-568-9392 or 800-20-PS-GVB fax: 818-568-9778 http://www.psgvb.com -30- From zain@kimia.um.edu.my Mon Feb 19 21:48:23 1996 Received: from kimia.um.edu.my for zain@kimia.um.edu.my by www.ccl.net (8.7.1/950822.1) id VAA21411; Mon, 19 Feb 1996 21:20:02 -0500 (EST) Received: by kimia.kimia.um.edu.my (5.x/SMI-SVR4) id AA06034; Tue, 20 Feb 1996 10:17:35 +0800 Date: Tue, 20 Feb 1996 10:17:35 +0800 (MYT) From: Sharifuddin Mohd Zain To: chemistry@www.ccl.net Subject: MOPAC minimum Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII dear netters, what is the best way to reach a minimum in the energy surface? i tried optimizing phenylcarbazole using the default optimizer, then tuned it using NLLSQ..i reached a transition state instead of a minimum.. what's the best way to get out of this?..besides starting the calculation with a new starting structure? any help would be highly appreciated. thanks in advance.. smz ................................................................................ Dr. Sharifuddin Mohd Zain Jabatan Kimia, Universiti Malaya, Malaysia. From jbrown@indigo17.carb.nist.gov Mon Feb 19 23:48:15 1996 Received: from ENH.NIST.GOV for jbrown@indigo17.carb.nist.gov by www.ccl.net (8.7.1/950822.1) id WAA22779; Mon, 19 Feb 1996 22:54:09 -0500 (EST) Received: from indigo17.carb.nist.gov by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I1EXBTU76800DTMA@ENH.NIST.GOV> for chemistry@www.ccl.net; Mon, 19 Feb 1996 22:52:20 -0400 (EDT) Received: by indigo17.carb.nist.gov (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id WAA17686; Mon, 19 Feb 1996 22:51:14 -0500 Date: Mon, 19 Feb 1996 22:51:14 -0500 From: "Dr. James Brown" Subject: Re: BIG AB INITIO JOBS In-reply-to: "E. Lewars" <"CCL:BIG AB INITIO JOBS"@ENH.NIST.GOV> (Feb 19, 12:17pm) To: chemistry@www.ccl.net Message-id: <9602192251.ZM17684@indigo17.carb.nist.gov> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT References: <199602191717.MAA29448@alchemy.chem.utoronto.ca> On Feb 19, 12:17pm, E. Lewars wrote: > Subject: CCL:BIG AB INITIO JOBS > (1) MP2(FC)/6-311G** (312 basis funtions) on C6H5-C:::C-C6H5: S. Saebo and > J. Almlof et al, THEOCHEM 59, 361 (1989). A study of glucose by us in JACS coming out soon had 348 basis functions. Another on glucose conformers by Truhlar and coworkers to be published in Carbohydrate Research included 624 basis functions. As far as reliability...it's difficult to tell since there's not much data on glucose in the gas phase. James