From chemistry-request@www.ccl.net Thu Nov 5 05:51:47 1998 Received: from fg702-6.abct.polyu.edu.hk (fg702-6.abct.polyu.edu.hk [158.132.74.201]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA21229 Thu, 5 Nov 1998 05:51:46 -0500 (EST) Received: from danspc (dannt.polyu.edu.hk [158.132.31.49]) by fg702-6.abct.polyu.edu.hk (8.8.8/8.8.8) with SMTP id SAA10295 for ; Thu, 5 Nov 1998 18:53:09 +0800 (HKT) Message-Id: <3.0.2.32.19981105185922.0099b2a0@fg702-6.abct.polyu.edu.hk> X-Sender: dkwmok@fg702-6.abct.polyu.edu.hk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.2 (32) Date: Thu, 05 Nov 1998 18:59:22 To: CHEMISTRY@www.ccl.net From: Daniel Mok Subject: variational vibrational calculation Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters, I am writing a program to calculate the vibrational levels of a triatomic molecule using harmonic wavefunction in normal coordinate as basis. The hamiltonian is the one by J.K.G. Watson. The potential function is expressed an a polynomial. It should not be too difficult, however, there is still a bug in the program so that I cannot reproduce the work of others. Is there any one have a program capable of doing this? Or can any one send me the Hamiltonian matrix with a given potential surface? Thanks Regards, Daniel From jolanala@amu.edu.pl Thu Nov 5 08:36:35 1998 Return-Path: Received: from main.amu.edu.pl (root@main.amu.edu.pl [150.254.65.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA21768 Thu, 5 Nov 1998 08:33:56 -0500 (EST) Received: from main.amu.edu.pl (jolanala@main.amu.edu.pl [150.254.65.2]) by main.amu.edu.pl (8.8.8/8.8.8) with SMTP id OAA06408 for ; Thu, 5 Nov 1998 14:33:29 +0100 (MET) Date: Thu, 5 Nov 1998 14:33:28 +0100 (MET) From: Jolanta Latosinska To: chemistry@www.ccl.net Subject: IP & hyperfine Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Gaussian users, Dear Ron I am gratefull for your help concerning hyperfine splittings, but could you send me our mail once again? Due to error of our net I have lost it. I tried to calculate ionization potentials using ROVEF keyword but without success. i have got still errors. Does anybody can send me an exaple of command line neede for it? I will be gratefull for all messages, Jolanta From chemistry-request@www.ccl.net Thu Nov 5 11:53:35 1998 Received: from lgsx01.lg.ehu.es (lgsx01.lg.ehu.es [158.227.2.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA27146 Thu, 5 Nov 1998 11:53:30 -0500 (EST) Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx01.lg.ehu.es (8.8.5/8.8.5) with SMTP id RAA23988 for ; Thu, 5 Nov 1998 17:52:23 +0100 (MET) Date: Thu, 5 Nov 1998 17:52:31 +0100 (MET) From: Pablo Vitoria Garcia To: ccl Subject: Symmetry of orbitals in G94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I have the following problem with G94. I did a DFT calculation (around 250 basis functions) on a molecule with C2h symmetry, and each orbital was assigned the proper symbol (AG,AU,BG,BU). When I changed the functional and increased the number of basis functions (~500), reading the previous wavefunction from a checkpoint file, G94 was unable to assign the symmetry to the orbitals (A?). Although I can see the symmetries plotting them, this is very slow for such a large calculation. I hope some of you can explain to me why this happens, and what I can do to "urge" G94 to read the symmetries from the .chk file. Thanks a lot for your help Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From chemistry-request@www.ccl.net Wed Nov 4 16:34:36 1998 Received: from hotmail.com (f29.hotmail.com [207.82.250.40]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA04484 Wed, 4 Nov 1998 16:34:35 -0500 (EST) Received: (qmail 4894 invoked by uid 0); 4 Nov 1998 21:33:52 -0000 Message-ID: <19981104213352.4893.qmail@hotmail.com> Received: from 128.102.199.140 by www.hotmail.com with HTTP; Wed, 04 Nov 1998 13:33:52 PST X-Originating-IP: [128.102.199.140] From: "Artiben Taylor" To: chemistry@www.ccl.net Subject: Problem in MP2/Frequency calculation MIME-Version: 1.0 Content-Type: text/plain Date: Wed, 04 Nov 1998 13:33:52 PST Dear CClers.. I am doing optimization and frequency calculation at MP2 level. While the optimization is successful the Frequency calculation ended up with the following error. (Gaussian 94). JobTyp=0 Pass 1: I= 1 to 33. Spin components of T(2) and E(2): alpha-alpha T2 = .4017907689D-01 E2= -.1175137836D+00 alpha-beta T2 = .2020150576D+00 E2= -.6242047799D+00 beta-beta T2 = .4017907689D-01 E2= -.1175137836D+00 ANorm= .1132419185D+01 E2= -.8592323470D+00 EUMP2= -.15167186715668D+04 File extend in NtrExt1 failed. File extend in NtrExt1 failed I would appreciate any help from you. Thanks. Taylor ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Thu Nov 5 14:49:21 1998 Received: from lgsx01.lg.ehu.es (lgsx01.lg.ehu.es [158.227.2.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA15470 Thu, 5 Nov 1998 14:49:16 -0500 (EST) Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx01.lg.ehu.es (8.8.5/8.8.5) with SMTP id UAA12148 for ; Thu, 5 Nov 1998 20:48:29 +0100 (MET) Date: Thu, 5 Nov 1998 20:48:37 +0100 (MET) From: Pablo Vitoria Garcia To: ccl Subject: AIMPAC/MORPHY trouble with F functions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everyone, I've used both AIMPAC suite and Morphy for a while now, but I just realized (a few minutes ago) that they cannot deal with f functions. That's the only explanation I can find to the fact that they give an error with a file whose only peculiarity is to have f functions on a Ni atom (I increased the max number of atoms, primitives,... so that is OK). Does anybody know of newer versions of these programs or some other (freeware if it's possible) which admit f functions? Thanks a lot Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From chemistry-request@www.ccl.net Thu Nov 5 20:45:20 1998 Received: from quetzal.pquim.unam.mx (quetzal.pquim.unam.mx [132.248.56.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id UAA21800 Thu, 5 Nov 1998 20:45:18 -0500 (EST) Received: (from andres@localhost) by quetzal.pquim.unam.mx (950413.SGI.8.6.12/950213.SGI.AUTOCF) id TAA06241 for chemistry@www.ccl.net; Thu, 5 Nov 1998 19:13:05 -0800 From: "G. Andres Cisneros" Message-Id: <9811051913.ZM6239@quetzal.pquim.unam.mx> Date: Thu, 5 Nov 1998 19:13:05 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Gaussian94 Compilation Problems Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello I'm trying to compile and install G94 in an SGI Power Indigo 2 with an R8000 processor. When I first tryed to compile it, the compiler complained about exclamation points in the Makefile, after removing these exclamation points it started to compile but when it started to compile l301.F the compilation stopped with an error messagge about not being able to create gauopt (link) because the file already existed. Has anyone ran into simmilar problems?. Thanks in Advance Best Regards Andres -- G. Andres Cisneros-Enriquez Depto. de Supercomputo DGSCA/UNAM andres@gate-polaris.labvis.unam.mx andres@quetzal.pquim.unam.mx