From chemistry-request@www.ccl.net Fri Aug 21 05:41:41 1998 Received: from faui45.informatik.uni-erlangen.de (root@faui45.informatik.uni-erlangen.de [131.188.2.45]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA20857 Fri, 21 Aug 1998 05:41:32 -0400 (EDT) Received: from as1200.organik.uni-erlangen.de (as1200-1.organik.uni-erlangen.de [131.188.128.6]) by faui45.informatik.uni-erlangen.de (8.9.1/8.1.41-FAU) with ESMTP id LAA28397 for ; Fri, 21 Aug 1998 11:41:20 +0200 (MET DST) Received: from organik.uni-erlangen.de (henneman@worf.organik.uni-erlangen.de [131.188.128.106]) by as1200.organik.uni-erlangen.de (8.8.7/8.1.11-FAU) with ESMTP id LAA22656 for ; Fri, 21 Aug 1998 11:38:52 +0200 (MET DST) Sender: Matthias.Hennemann@organik.uni-erlangen.de Message-ID: <35DD41E4.8159018@organik.uni-erlangen.de> Date: Fri, 21 Aug 1998 11:46:12 +0200 From: Hennemann Matthias Organization: Computer Chemie Centrum FAU-Erlangen X-Mailer: Mozilla 4.04 [en] (X11; I; Linux 2.0.33 i586) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: anisotropic hyperfine splitting Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings CCLers, Can anibody tell me if it is possible to calculate anisotropic hyperfine coupling constants with Gaussian94? I know how to calculate the isotropic hyperfine coupling constants from the fermi contact analysis done in Gaussian. Is a similar treatment possible for derivig the anisotropic values? Thanks -- Matthias Hennemann henneman@organik.uni-erlangen.de From chemistry-request@www.ccl.net Fri Aug 21 14:49:10 1998 Received: from risky3.thchem.siu.edu (risky3.thchem.siu.edu [131.230.89.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA28069 Fri, 21 Aug 1998 14:49:06 -0400 (EDT) Received: from localhost (tapas@localhost) by risky3.thchem.siu.edu (AIX4.2/UCB 8.7/8.7) with SMTP id NAA18820 for ; Fri, 21 Aug 1998 13:54:45 -0500 (CDT) Date: Fri, 21 Aug 1998 13:54:44 -0500 (CDT) From: Tapas Kar To: "Comp. Chem. List" Subject: CPU-MEM-RWF relation from G94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, To check the effect of %MEM on G94 jobs, i did 4 CCSD(T) freq calculations using same input file but different %MEM=32, 64, 128 and 150MB. No other application prog. was running during these four jobs. The result is: %MEM CPU RWF(MB) MaxMem (from output) 32mb 55m 35.2s 45 4194304 64mb 57m 11.8s 77 8388608 128mb 59m 37.5s 141 16777216 150mb 1h 0m 25.5s 163 19660800 It looks odd. Expert's comment please. Tapas PS: I am using RS/6000 Model 590 and AIX4.2 Total 256mb memory and 13(2+2+9)gb hard disk. -------------------------------------------- Tapas Kar, Ph. D Forestry Bldg 118 Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433(Lab) 6485(Office) -------------------------------------------- From chemistry-request@www.ccl.net Sat Aug 22 07:58:18 1998 Received: from carboxyl.chem.iupui.edu (carboxyl.chem.iupui.edu [134.68.136.153]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA04140 Sat, 22 Aug 1998 07:58:18 -0400 (EDT) Received: from localhost (dgao@localhost) by carboxyl.chem.iupui.edu (8.9.1/8.9.1) with SMTP id GAA16367 for ; Sat, 22 Aug 1998 06:58:49 -0500 (EST) Date: Sat, 22 Aug 1998 06:58:49 -0500 (EST) From: Daquan Gao To: chemistry@www.ccl.net Subject: Question on orbital Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I have a quick question. On SPARTAN or any other software, how can I display the LUMO or HOMO orbital of a molecule? Is the HOMO(+) or (-) for one electron and different spin? On the orbital list, are the names of the atomic orbitals the stardard harmonics functions? Actually this is what I really need. Maybe this is really a dumb question. The actual function should be the linear combination of the gaussians, right? But where are the parameters for the gaussians? They probably are not listed in the MO matrix. Thanks for any responds, this sounds like a FAQ. daquan From chemistry-request@www.ccl.net Sat Aug 22 09:00:37 1998 Received: from listserv.oit.unc.edu (listserv.oit.unc.edu [152.2.25.17]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA04567 Sat, 22 Aug 1998 09:00:37 -0400 (EDT) Received: from NO-IDENT-SERVICE@login0.isis.unc.edu (port 1620 [152.2.25.130]) by listserv.oit.unc.edu with ESMTP id <222277-2630>; Sat, 22 Aug 1998 09:00:00 -0400 Received: by email.unc.edu id <63498-118594>; Sat, 22 Aug 1998 09:00:14 -0400 Date: Sat, 22 Aug 1998 09:00:03 -0400 (EDT) Sender: Steven Hu From: Steven Hu X-Sender: stevenh@login0.isis.unc.edu To: computational chemistry Subject: Reference of integral calculation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all I'm interested in getting reference (books) of how to calculate the different integrals in quantum chemistry, especially for Slater- type basis. Thanks in advance. Sincerely Steven From chemistry-request@www.ccl.net Fri Aug 21 10:26:11 1998 Received: from mail.zrz.TU-Berlin.DE (mail.zrz.TU-Berlin.DE [130.149.4.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA22248 Fri, 21 Aug 1998 10:26:10 -0400 (EDT) Received: from argon.chem.tu-berlin.de by mail.zrz.TU-Berlin.DE with SMTP (IC-PP); Fri, 21 Aug 1998 16:25:47 +0200 Received: by argon.chem.tu-berlin.de (AIX 3.2/UCB 5.64/ZRZ-AIX) id AA42693; Fri, 21 Aug 1998 16:25:07 +0200 From: Wolfram Koch Message-Id: <9808211425.AA42693@argon.chem.tu-berlin.de> Subject: DFT questions To: chemistry@www.ccl.net Date: Fri, 21 Aug 1998 16:25:07 +0200 (DFT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear netters, I have three questions regarding some basic aspects of the Hohenberg-Kohn-Sham fomulation of density functional theory. 1) The first Hohenberg-Kohn theorem states that the GROUND STATE energy and all related properties are uniquely determined by the ground state density n(r). This is, because n(r) determines the external potential, which in turn (together with the number of electrons, which is given by the integral of n(r)dr) fixes the Hamiltonian. Now my question: If n(r) uniquely determines the Hamiltonian, we have in principle access to the complete spectrum of this operator and hence to information about ALL STATES of the system. So, where in this process does the limitation to the GROUND STATE come in? Thus, naive as I am, I would think that n(r) through H determines not only the ground state but also all excited states of our system. That the second HK theorem, i.e., the variational principle is limited to the ground state is of course trivial to understand. 2) The exact wave function for the non-interacting reference system in the Kohn-Sham version of DFT is in many cases a single Slater determinant. Could you pls. help me to find out and understand the criteria under which a single determinant is NOT the exact solution? What is it then - a limited linear combination of determinants which has the proper spin and spatial symmetry (i.e., a "configuration state function")? 3) One frequently reads that UNRESTRICTED Kohn-Sham theory is to be preferred over the restricted version in open shell situations. What are the exact reasons for this statement? I look for a physically sound explanation, not a pragmatic one! I remember an explanation given by Nick Handy, that using restricted strategies the exp. known beta spin density in Ms=1/2 states cannot be achieved. But, the same argument applies to UHF (vs. RHF) and we all know about the problems connected with the UHF approach. So, is there a fundamental difference between UKS vs. RKS and UHF vs RHF? And, what is it? I appreciate your help and will summarize the replies. With my thanks in advance, Wolfram Please reply to kochw@argon.chem.tu-berlin.de -- _________________________________________________________________________ Prof. Dr. Wolfram Koch Institut fuer Organische Chemie, Sekr.C3 Technische Universitaet Berlin Strasse des 17.Juni 135, D-10623 Berlin Fon: +49 30 314 27870, Fax: +49 30 314 21102 e-mail: kochw@argon.chem.TU-Berlin.DE _________________________________________________________________________