From chemistry-request \\at// server.ccl.net Thu Jul 11 13:16:34 2002 Received: from uni-kl.de ([131.246.137.52]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6BHGYc24497 for ; Thu, 11 Jul 2002 13:16:34 -0400 Received: from mailgate2.uni-kl.de (mailgate2.uni-kl.de [131.246.120.7]) by uni-kl.de (8.12.4/8.12.4) with ESMTP id g6BHGWIU000043 for ; Thu, 11 Jul 2002 19:16:33 +0200 (MET DST) Received: from aixs1.rhrk.uni-kl.de (exim ^%at%^ aixs1.rhrk.uni-kl.de [131.246.137.3]) by mailgate2.uni-kl.de (8.12.1/8.12.1) with ESMTP id g6BHGWKW009486 for ; Thu, 11 Jul 2002 19:16:32 +0200 Received: from aixd1.rhrk.uni-kl.de ([131.246.137.210] ident=exim) by aixs1.rhrk.uni-kl.de with esmtp (Exim 4.04) id 17ShYO-0008rE-00 for chemistry # - at - # ccl.net; Thu, 11 Jul 2002 19:16:32 +0200 Received: from gerwalin (helo=localhost) by aixd1.rhrk.uni-kl.de with local-esmtp (Exim 3.03 #5) id 17ShYO-000ZPo-00 for chemistry: at :ccl.net; Thu, 11 Jul 2002 19:16:32 +0200 Date: Thu, 11 Jul 2002 19:16:31 +0200 (MES) From: Elmar Gerwalin To: chemistry- at -ccl.net Subject: g98: options of "scrf=ipcm" Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, only 4 parameters for the input stream of scrf=ipcm are documented: epsilon , the isodensity value, the nr of Phi and Theta points but in some inputs (from the test suite of g98) you find jobs, described "scrf with multiple(or: single) origins" and a line like 78.3 0.001 24 12 3 F 0 ends the input. What is the meaning of the last 3 values "3 F 0" ? It has something to do with the "number of origins", but I cannot see what (even reading the source code didn't help me) Maybe a part of an output helps: --------------------- (Enter /usr/local/g98/l117.exe) 10 Phi and 5 Theta Values Per Atom NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas? 4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F Using single center to handle rho isosurface. ... ------ Thanks a lot for your help, bye Elmar ============================================================== Elmar Gerwalin , University of Kaiserslautern, Germany gerwalin(+ at +)rhrk.uni-kl.de (soon: ) http://www.rhrk.uni-kl.de/~gerwalin ==============================================================