From chp1aa@surrey.ac.uk Mon Sep 12 11:49:45 1994 Received: from info-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA14843; Mon, 12 Sep 1994 11:21:20 -0400 Received: from central.surrey.ac.uk by info-server.surrey.ac.uk with SMTP (PP); Mon, 12 Sep 1994 16:21:01 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA04881; Mon, 12 Sep 1994 16:20:48 +0100 From: Mr Andrew D Allen Message-Id: <9409121520.AA04881@central.surrey.ac.uk> Subject: CCL: Email Help For NCI To: chemistry@ccl.net Date: Mon, 12 Sep 94 16:20:48 BST Mailer: Elm [revision: 70.85] I have been trying to contact Andy Fant at NCI (Federick Institute for Biomedical Supercomputing) and for the last month have had failures in trying to contact him. The last email I have for him is:- fant@rocketman.ncifcrf.gov If anyone knows his new one or why their site has been unavailable for the last month I would be glad to here. Andy. -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp___________131.227.110.69 ############################################################################### From R1JJH@VM1.CC.UAKRON.EDU Mon Sep 12 16:48:59 1994 Received: from phem3 for R1JJH@VM1.CC.UAKRON.EDU by www.ccl.net (8.6.9/930601.1506) id QAA20644; Mon, 12 Sep 1994 16:06:39 -0400 Received: from VM1.CC.UAKRON.EDU (MAILER@AKRONVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HH146EUJ5C8Y55D5@phem3.acs.ohio-state.edu>; Mon, 12 Sep 1994 16:06:33 EDT Received: from AKRONVM (NJE origin R1JJH@AKRONVM) by VM1.CC.UAKRON.EDU (LMail V1.2a/1.8a) with BSMTP id 6498; Mon, 12 Sep 1994 16:06:38 -0400 Date: Mon, 12 Sep 1994 16:00:25 -0400 (EDT) From: Jack Houser Subject: MOPAC ERROR MSG To: Supercomputer bulletin board Message-id: <01HH146EUJ5E8Y55D5@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear Netters: I'm trying to run an AM1 calculation on the benzocoronene oxidation dication (benzocoronene minus 2 electrons) in the triplet state, using MOPAC93. My list of keywords is AM1 PRECISE CHARGE=2 VECTORS TRIPLET, and I get the error message "Specified spin component not spanned by active space". Can anyone tell me what I'm doing wrong? I was able to get the analogous calculation on coronene oxidation dication, using MOPAC 6 with the same keyword line, except without the word VECTORS. Thanks for the help. Jack Houser Department of Chemistry The University of Akron From jstewart@fujitsuI.fujitsu.com Mon Sep 12 19:49:01 1994 Received: from mail.barrnet.net for jstewart@fujitsuI.fujitsu.com by www.ccl.net (8.6.9/930601.1506) id TAA22787; Mon, 12 Sep 1994 19:20:30 -0400 Received: from fujitsu1.fujitsu.com by mail.barrnet.net (5.67/1.37) id AA06738; Mon, 12 Sep 94 16:20:26 -0700 Received: by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA26795; Mon, 12 Sep 94 16:20:20 PDT Date: Mon, 12 Sep 94 16:20:20 PDT From: jstewart@fujitsu.com (Dr. James Stewart) Message-Id: <9409122320.AA26795@fujitsu1.fujitsu.com> To: chemistry@ccl.net Subject: MOPAC ERROR MSG Apropos "I'm trying to run an AM1 calculation on the benzocoronene oxidation dication (benzocoronene minus 2 electrons) in the triplet state, using MOPAC93. My list of keywords is AM1 PRECISE CHARGE=2 VECTORS TRIPLET, and I get the error message "Specified spin component not spanned by active space". Can anyone tell me what I'm doing wrong? I was able to get the analogous calculation on coronene oxidation dication, using MOPAC 6 with the same keyword line, except without the word VECTORS. Thanks for the help. " In earlier MOPAC programs the key-word TRIPLET had caused some confusion: some users thought it meant `do an SCF then do a C.I. using the HOMO and LUMO, and select the triplet root.' Others thought it meant `put an electron in the HOMO and an electron in the LUMO, go SCF, then do a C.I. and select the triplet.' To resolve the ambiguity, I have re-defined TRIPLET so that the user has to specify which option is wanted. This is first mentioned on page 2 of the MOPAC 93 Manual. To answer your question, either ass C.I.=2 or add OPEN(2,2) to the keyword line. This will give you the first or the second option described above. James J. P. Stewart