From chemistry-request@www.ccl.net Tue Jan 19 04:43:24 1999 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA04141 Tue, 19 Jan 1999 04:43:11 -0500 (EST) Received: from localhost by uscmail.usc.es (8.9.1/8.9.1) with SMTP id KAA03852 for ; Tue, 19 Jan 1999 10:42:33 +0100 (MET) Date: Tue, 19 Jan 1999 10:42:32 +0100 (MET) From: Armando Juan Navarro Vazquez To: chemistry@www.ccl.net Subject: g9x casscf(uno) problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I have been trying to do same casscf(uno) calculations. I generated and saved previously the uhf natural orbitals for a singlet state. However when I tried to do a cas(4,4,uno) calculation with the guess=read option i got the following message error: (Enter /opt/g94/l401.exe) Initial guess natural orbitals from previous density. Error retrieving densities from rwf 20603 LenDen= 2970 but Length= 14 86. Error termination via Lnk1e in /opt/g94/l401.exe. Job cpu time: 0 days 0 hours 0 minutes 5.1 s Any hints to circunvent this? Best wishes: Armando Navarro Vazquez Departamento de quimica organica Facultade de quimica 36206 Santiago de Compostela. Spain e-mail:qoajnv@uscmail.usc.es From chemistry-request@www.ccl.net Tue Jan 19 08:24:06 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA05127 Tue, 19 Jan 1999 08:24:06 -0500 (EST) Received: from theo.uoe.ufz.de (theo.uoe.ufz.de [141.65.21.10]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id IAA19576 for ; Tue, 19 Jan 1999 08:24:01 -0500 (EST) Received: from UOE40.uoe.ufz.de by theo.uoe.ufz.de (AIX 4.1/UCB 5.64/4.03) id AA20924; Tue, 19 Jan 1999 14:29:20 +0100 Message-Id: <3.0.1.32.19990119142159.009323c0@theo.uoe.ufz.de> X-Sender: bl@theo.uoe.ufz.de X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Tue, 19 Jan 1999 14:21:59 +0100 To: chemistry@ccl.net From: Bjoern Loeprecht Subject: CCL: Class IV charge models Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all, is it possible to get sourcecodes/subroutines of Class IV charge models for AM1 and PM3 (e.g. AM1-CM1A and PM3-CM1P)? Thanks, Bjoern Loeprecht ----------------------------------------------------------- Bjoern Loeprecht Privat: Umweltforschungszentrum Wurzner Str. 8 Sektion Chemische Oekotoxikologie 04315 Leipzig Permoserstr. 15 Tel.: 0341 6995391 04318 Leipzig Tel: 0341 2352409 Fax: 0341 2352401 Email: bl@uoe.ufz.de ----------------------------------------------------------- From chemistry-request@www.ccl.net Tue Jan 19 08:53:42 1999 Received: from smtp.263.net ([202.96.44.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA05857 Tue, 19 Jan 1999 08:53:37 -0500 (EST) Message-Id: <199901191353.IAA05857@www.ccl.net> Received: (fmail 9704 invoked from network); 19 Jan 1999 21:53:53 -0000 Received: from unknown (HELO luoxch) (166.111.11.210) by 202.96.44.19 with SMTP; 19 Jan 1999 21:53:53 -0000 Date: Tue, 19 Jan 1999 21:54:29 +0800 From: lvtun Reply-To: lvtun@263.net To: ccl discution Subject: G94w for pc cannot run on Cyrix-pc? X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Collegues: I install G94w on my machine which installed Win98 operation system. But after I run it with a test job file, it turn out to be mistake: The massege is the " the L1.exe already start ,it cannot communist" would someone tell me why and how to do with it, when it install on a Win95 machine, use Intel chip It seems work properly. sincerely yours LVTUN Dept.Biosci&Biotech Tsinghua University Beijing,10084 P.R.China From chemistry-request@www.ccl.net Tue Jan 19 08:56:38 1999 Received: from smtp.263.net ([202.96.44.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA05897 Tue, 19 Jan 1999 08:56:36 -0500 (EST) Message-Id: <199901191356.IAA05897@www.ccl.net> Received: (fmail 9829 invoked from network); 19 Jan 1999 21:55:36 -0000 Received: from unknown (HELO luoxch) (166.111.11.210) by 202.96.44.19 with SMTP; 19 Jan 1999 21:55:36 -0000 Date: Tue, 19 Jan 1999 21:56:15 +0800 From: lvtun Reply-To: lvtun@263.net To: ccl discution Subject: which quantum software can provide soucecode? X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit As title. sincerely yours LVTUN Dept.Biosci&Biotech Tsinghua University Beijing,10084 P.R.China From chemistry-request@www.ccl.net Tue Jan 19 09:02:58 1999 Received: from smtp.263.net ([202.96.44.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA05964 Tue, 19 Jan 1999 09:01:15 -0500 (EST) Message-Id: <199901191401.JAA05964@www.ccl.net> Received: (fmail 10237 invoked from network); 19 Jan 1999 22:00:57 -0000 Received: from unknown (HELO luoxch) (166.111.11.210) by 202.96.44.19 with SMTP; 19 Jan 1999 22:00:57 -0000 Date: Tue, 19 Jan 1999 22:1:36 +0800 From: lvtun Reply-To: lvtun@263.net To: ccl discution Subject: can G94w work with win98 or Cyrix chip? X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Collegues: I install G94w on my machine which installed Win98 operation system. But after I run it with a test job file, it turn out to be mistake: The massege is the " the L1.exe already start ,it cannot communist" would someone tell me why and how to do with it, when it install on a Win95 machine, use Intel chip It seems work properly. sincerely yours LVTUN Dept.Biosci&Biotech Tsinghua University Beijing,10084 P.R.China lvtun@263.net sincerely yours LVTUN Dept.Biosci&Biotech Tsinghua University Beijing,10084 P.R.China From chemistry-request@www.ccl.net Tue Jan 19 09:57:04 1999 Received: from hermes.hrz.uni-bielefeld.de (hermes.hrz.uni-bielefeld.de [129.70.4.55]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA06776 Tue, 19 Jan 1999 09:56:55 -0500 (EST) Received: from tc1.chemie.uni-bielefeld.de (fddi-gateway.chemie.uni-bielefeld.de [129.70.40.2]) by hermes.hrz.uni-bielefeld.de (8.8.6/8.8.6) with SMTP id PAA24793 for ; Tue, 19 Jan 1999 15:56:19 +0100 (MET) Received: by tc1.chemie.uni-bielefeld.de (1.37.109.4/16.2) id AA18654; Tue, 19 Jan 99 15:58:23 +0100 From: Carola Begemann Message-Id: <9901191458.AA18654@tc1.chemie.uni-bielefeld.de> Subject: Summary Diradicals or Diradicaloids To: chemistry@www.ccl.net Date: Tue, 19 Jan 99 15:58:22 MEZ Mailer: Elm [revision: 70.85] Hallo CCLers, about a week ago I asked a Question about Diradicals: > My professor thinks it is not that easy and wants me to read > '' the article by Dewar that appeared in the J. Am. Chem. soc. > sometime between 1970 and about 1980''. I could'nt locate that > specific article. > Does one of you have the full citation or even better > can provide a clear definition of the terms diradical and > diradicaloid? > I got some answers. Thanks, Andrei, Stephan, Andrew and Miguel. > From: Andrei Kutateladze > You may want to read chapters 4.3.2 and 4.3.3 of the latest > book by > Martin Klessinger and Josef Michl "Excited States and > Photochemistry of Organic Molecules". (They refer to the > species > in question as _bi_radicals/oids) > In brief: (A perfect) biradical is defined as an entity in > which the orthogonal nonbonding orbitals have the same > energy and DO NOT INTERACT (like in a 90 degree twisted > ethylene). > (Imperfect) biradicaloids - are the rest of the spectrum. From: Stephan Irle > A triplet state is clearly the one with two > unpaired electrons, therefore you can call > it a diradical. > If you do a TCSCF for singlet, it all depends > on the CI coefficients in your wavefunction. > If both configurations have almost equal weight, > the state corresponds to an open shell singlet, > meaning 'diradical'. If one configuration starts > to dominate, it's probably 'diradicaloid'. > If one configuration dominates, it's a nice > looking closed shell singlet state. From: "Andrew B. Ryzhkov" > Biradicals of different types is too different :) > Miguel Machuqueiro had a reference, but not the right one. Dewar MJ, et al. Ground states of conjugated molecules. 8. Bridged hydrocarbons and hydrocarbon ions. > J Am Chem Soc. 1966 Apr 5;88(7):1349-52. I had a look again at our libary, the book was not found. So I decided to follow the advice given by Stephan Irle. Some roughly exact numbers for the coefficients or the electron numbers would make it even better. Thanks Carola ---------------------------------------------- Carola Begemann email: carola@tc1.chemie.uni-bielefeld.de adress: Schackenburger Strasse 204a, 33818 Leopoldshoehe, Germany ---------------------------------------------- From chemistry-request@www.ccl.net Tue Jan 19 12:18:47 1999 Received: from unet.univie.ac.at (unet.univie.ac.at [131.130.230.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19929 Tue, 19 Jan 1999 12:18:42 -0500 (EST) Received: from brain (uvo1-87.univie.ac.at [131.130.231.87]) by unet.univie.ac.at (8.8.8/8.8.7) with SMTP id SAA119708; Tue, 19 Jan 1999 18:18:27 +0100 From: "Alexander Klinsky" To: "lvtun" , "ccl discution" Subject: Re: which quantum software can provide soucecode? Date: Tue, 19 Jan 1999 18:17:15 +0100 Message-ID: <000001be43cf$8f499cd0$0100a8c0@brain> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 In-Reply-To: <199901191356.IAA05897@www.ccl.net> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Which quantum software can provide soucecode? Try to search the web for these: ( they are free for academics after sending in a license agreement or so) 1. GAMESS(US) = ab-initio like Gaussian: http://www.msg.ameslab.gov/Gamess 2. DeFT: Gaussian Density Functional Theory package 3. Dalton : ab-initio mainly for electronic properties 4. Mopac : Semi empirical codes From chemistry-request@www.ccl.net Mon Jan 18 03:13:03 1999 Received: from host11.lctn.u-nancy.fr (host11.lctn.u-nancy.fr [192.54.210.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA29151 Mon, 18 Jan 1999 03:13:02 -0500 (EST) From: aplincou@host11.lctn.u-nancy.fr Received: (from aplincou@localhost) by host11.lctn.u-nancy.fr (AIX4.2/UCB 8.7/8.7) id JAA44088 for chemistry@www.ccl.net; Mon, 18 Jan 1999 09:11:34 +0100 (NFT) Date: Mon, 18 Jan 1999 09:11:34 +0100 (NFT) Message-Id: <199901180811.JAA44088@host11.lctn.u-nancy.fr> To: chemistry@www.ccl.net Subject: Summary : Spin Contamination Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-MD5: 5Ev7oN6LiNlbDZrmegQjiQ== Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id DAA29152 Dear all, I have asked a question about the spin contamination. I thank those 4 people who replied to my question for helping me. Phil ------------------------------------------------------------------------ APLINCOURT Philippe Laboratoire de Chimie Theorique ___ UMR 7565 S2RMC __n/ \__ Faculte des Sciences \___ * ) Domaine Scientifique Victor Grignard B.P. 239 / / 54506 VANDOEUVRE-LES-NANCY Cedex / _ | Tel : 03 83 91 20 00 Poste 35 52 \___/ \_\ Fax : 03 83 91 25 30 E-mail : Philippe.Aplincourt@lctn.u-nancy.fr ------------------------------------------------------------------------ QUESTION : ---------- > Dear CCL'ers > > I am studying the OO bond cleavage in the secondary ozonide (in order to > form a biradical .OCH2OCH2O. ) at the MP2 and DFT level (singlet state). > The barrier heights computed with Gaussian94 are : > > UMP2/6-31G** = 43.4 kcal/mol > Annihilation of the first spin contaminant: > S**2 before annihilation .8871, after .0785 > > PMP2/6-31G** = 20.9 kcal/mol > > UB3LYP/6-31G** = 20.8 kcal/mol > Annihilation of the first spin contaminant: > S**2 before annihilation .7684, after .0234 > > I would know your opinion about the reliability of this PMP correction in > which the largest spin contaminant is annihilated. What about the spin > contamination in the UB3LYP method (PMP2 and UB3LYP are very close...) ? > References are welcome. > > I will summarize. > Thanks a lot. ANSWERS : --------- ******************* Dear Phil, the problem you described may very well require a multi-reference wavefunction. Whenever one deals with biradical a theoretical description is much more complicated than for ordinary closed shell species. My experience with diradicals is that neither MP2 (unrestricted or projected) nor DFT can properly describe these species. Instead one needs some multi-reference method. To say this in very simplistic way, the failure of single-reference based method (like MP2 or DFT) depends on the energy gap between frontier orbitals. To see how big is the problem in the particular case it is desirable to run a single-point MCSCF calculations and look at the weights of individual references. If the wave function is not dominated by just a single reference the DFT and MP2 are not of much value. There is not a unique prescription telling you what is the limiting weight for use of DFT or MP2. It depends on other factors as well. However, as a hint you can take that if the largest coefficient in MCSCF wavefunction is less than 0.9 DFT and MP2 could be in trouble. The system you are trying to describe can very well require a multi-reference description As for the choice of MCSCF active space, the best thing is to do all-valence CAS, however, usually a much smaller active space which includes only the orbitals close in energy to frontier orbitals is sufficient to see this problem. If MCSCF shows that a multi-reference wave function is necessary, a method like MR-ACPF, MR-AQCC, etc. (which are modification of MR-CI) could be useful. Best regards, ================================================================= Petr Nachtigall J. Heyrovsky Institute of Physical Chemistry Academy of Sciences of the Czech Republic Dolejskova 3 182 23 Prague 8 phone: (+420-2)-6605-2015 Czech Republic fax: (+420-2)-858-2307 e-mail: Petr.Nachtigall@jh-inst.cas.cz ================================================================= ********* Hi, I don't know much about this topics. However as far as I know, the biradical (say singlet state) need to be treated using multiconfiguration wavefunction (MC... or CAS...) or Valence-bond theory. Probably using DFT or MP2 with single determinant wouldn't be a clever move. I think one could begin with CASSCF and add dynamical correlation on top of it (CASPT2 by Prof. Roos as in Molcas or MCQDPT by Dr. Nakano as in Gamess-US). That might be a better thing to try in my openion. Oh, there's no such thing as wavefunction for DFT, i.e. no point to talk about Spin contamination in UB3LYP (ref. Pople, Gill, Handy, Int. J. Quant. Chem., 1995, vol.56., 303. ) Bye, Y. Tantirungrotechai ********* Hy, About spin contamination, you can take a look at http://www.auburn.edu/~youngd2/topics/spin_cont.html you will find some references. Regards. Olivier PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM | PP Ii II MM MM | | MARESCA Olivier | | PIIM - CNRS UMR 6633 | | Spectrometrie et Dynamique Moleculaire | | Campus Universitaire Saint Jerome | | Service 542 | | 13397 Marseille Cedex 20 - France | | | | Tel : +33 4.91.28.85.80 | | Fax : +33 4.91.63.65.10 | | | | lougras@france-mail.com | | / | http://crrmn2.univ-mrs.fr/~maurice / |_______________________________________/ ********** Dear Phil, no guesses, but you might do a CASSCF and a CASSCF MP2 single point calculation on the TS structure(s) to check your results. Before you do, check the handbook for hints (e.g. CIS). Stefan ___________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de From chemistry-request@www.ccl.net Mon Jan 18 20:25:49 1999 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA02913 Mon, 18 Jan 1999 20:25:48 -0500 (EST) Received: from feldmann.nist.gov (feldmann.nist.gov [129.6.178.78]) by email.nist.gov (8.9.1/8.9.1) with ESMTP id UAA24523; Mon, 18 Jan 1999 20:23:51 -0500 (EST) Received: from localhost (chem@localhost) by feldmann.nist.gov (8.8.8+Sun/8.8.8) with SMTP id UAA02614; Mon, 18 Jan 1999 20:15:23 -0500 (EST) Date: Mon, 18 Jan 1999 20:15:23 -0500 (EST) From: Steve Heller To: ACSMEDI@LISTS.WAYNE.EDU, amber@cgl.ucsf.edu, APPLSPEC@uga.cc.uga.edu, cache@pacificu.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEME-L@ULKYVM.LOUISVILLE.EDU, CHEMED-L@atlantis.uwf.edu, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, ISOGEOCHEM@LIST.UVM.EDU, listproc@msi.com, listserver@ic.ac.uk, mailbase@mailbase.ac.uk, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, molecular-dynamics-news@mailbase.ac.uk, NATODATA@CC1.KULEUVEN.AC.BE, pdb-l@pdb.pdb.bnl.gov, PHILCHEM@VM.SC.EDU, PLASMACHEM-L@LISTSERV.SYR.EDU, POLYMER@TECHUNIX.TECHNION.AC.IL, SAFETY@LIST.UVM.EDU, spectroscopy-group@mailbase.ac.uk, ToxList@esc_server.syrres.com, ucair-lib@twu.edu cc: srheller@nist.gov Subject: ACS Numeric Data Symposium Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am chairman of a ACS/CINF session at the August 1999 ACS meeting in ew Orleans on Numeric Data/Chemical Information. I am sending this message out to solicit talks for the symposium. The meeting is the week of August 22. No specific date for this symposium has been set. The ACS deadline for abstract submission is April 15, 1999. Please address to replies to me at the e-mail address below. Steve Heller Steve Heller, Guest Researcher NIST/SRD, Mail Stop: 820/113 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA E-mail: srheller@nist.gov From chemistry-request@www.ccl.net Tue Jan 19 17:38:33 1999 Received: from vms2.isc.rit.edu (vms2.isc.rit.edu [129.21.3.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA26367 Tue, 19 Jan 1999 17:38:33 -0500 (EST) From: MGS7885@ritvax.isc.rit.edu Received: from ritvax.isc.rit.edu by ritvax.isc.rit.edu (PMDF V5.2-29 #34523) id <01J6QEJAVZB4HMAI5M@ritvax.isc.rit.edu> for chemistry@www.ccl.net; Tue, 19 Jan 1999 17:38:33 EST Date: Tue, 19 Jan 1999 17:34:52 -0500 (EST) Subject: Question: Atom Num./Times of Simul. Tech. To: chemistry@www.ccl.net Message-id: <01J6QEQMF1UEHMAI5M@ritvax.isc.rit.edu> MIME-version: 1.0 Content-type: TEXT/PLAIN Content-transfer-encoding: 7BIT Hello, Where might I obtain information about current ranges of atoms and time for different simulation methods? That is, molecular dynamics simulations might reasonably be used for models having between 10 and (say) 10,000 atoms, in a time scale range of (again, say) 10 femto seconds to 100 picoseconds. What are these average values for ab initio, bond order, tight binding, molecular dynamics, monte carlo, and finite element simulations? Do these values differ if one studies polymers versus proteins versus semiconductors? What are the most current high end figures for such simulations on supercomputers? Does any organization track the values? Thanks much for your help! Max Schaible mgs7885@rit.edu