From martinn@UNCWIL.EDU Sun Oct 12 08:30:07 1997 Received: from vxe.ocis.uncwil.edu for martinn@UNCWIL.EDU by www.ccl.net (8.8.3/950822.1) id IAA27847; Sun, 12 Oct 1997 08:18:34 -0400 (EDT) Received: from martin3.uncwil.edu (martin3.chm.uncwil.edu) by UNCWIL.EDU (PMDF V5.1-5 #15654) with ESMTP id <01IOPNY3VHDECB93T2@UNCWIL.EDU> for CHEMISTRY@www.ccl.net; Sun, 12 Oct 1997 08:18:34 EST Date: Sun, 12 Oct 1997 08:19:24 -0400 From: Ned Martin Subject: MM3 parameters for isocyano group To: CHEMISTRY@www.ccl.net Message-id: <01IOPNY3VRQSCB93T2@UNCWIL.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal Greetings, I am looking for MM3 (or other molecular mechanics forcefield) parameters for the ISOCYANO group. Can anyone steer me in the right direction? Thanks in advance. ************************************************************************ Ned H. Martin, W.S. DeLoach Professor Tel: (910) 962-3453 Department of Chemistry Fax: (910) 962-3013 University of North Carolina at Wilmington Wilmington, NC 28403-3297 email: martinn@uncwil.edu From val@nmr1.ioc.ac.ru Sun Oct 12 13:30:10 1997 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id NAA28836; Sun, 12 Oct 1997 13:11:06 -0400 (EDT) Received: from [193.233.3.213] (nmr-v.ioc.ac.ru [193.233.3.213]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id VAA04372 for ; Sun, 12 Oct 1997 21:10:05 +0400 Date: Sun, 12 Oct 97 09:16:19 +0300 From: "Ananikov V.P." Message-Id: <47055.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: ?:ANALYTICAL hessian with ECP Dear CCL'ers, I would like to find a program that can perform ANALYTICAL Hessian matrix calculation with ECP basis set. Your references are very welcome. I'll summarize. Thank you. sincerely, Valentin. PS. Of course freeware better ;))) Valentin P. Ananikov NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (7095) 1355328 Phone (7095) 1359094, (7095) 9383536 From ccl@www.ccl.net Sun Oct 12 16:30:14 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA29174; Sun, 12 Oct 1997 16:06:58 -0400 (EDT) Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by bedrock.ccl.net (8.8.6/950822.1) id QAA04975; Sun, 12 Oct 1997 16:06:56 -0400 (EDT) Received: from piglet (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id OAA20014 for ; Sun, 12 Oct 1997 14:59:45 -0500 (CDT) Message-Id: <199710121959.OAA20014@labrador.scs.uiuc.edu> From: "Slawomir Janicki" To: "CCL" Subject: How to setup a MCQDPT calculation in GAMESS? Date: Sun, 12 Oct 1997 15:08:30 -0500 Hi I am trying to run some MCQDPT calculations in GAMESS. How does one set the NSTATE and NSTCI parameters? Also, if I read in $VEC from the previous CASSCF calculation and try to use INORB=1 the run fails as if the orbitals were not normalized from the previous run. Any help will be greatly appreciated. Slawek Janicki University of Illinois Department of Chemistry slawek@alchmist.scs.uiuc.edu