From gerwalin -8 at 8- iris1.chemie.uni-kl.de Fri Jul 11 06:06:24 1997 Received: from uni-kl.de for gerwalin-: at :-iris1.chemie.uni-kl.de by www.ccl.net (8.8.3/950822.1) id FAA05703; Fri, 11 Jul 1997 05:30:39 -0400 (EDT) Received: from iris1.chemie.uni-kl.de by news.uni-kl.de id aa20780; 11 Jul 97 11:30 MET DST Received: by iris1.chemie.uni-kl.de (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry {*at*} www.ccl.net id LAA02480; Fri, 11 Jul 1997 11:30:35 +0200 Date: Fri, 11 Jul 1997 11:30:35 +0200 From: Elmar Gerwalin Message-Id: <199707110930.LAA02480 %-% at %-% iris1.chemie.uni-kl.de> To: chemistry ^%at%^ www.ccl.net Subject: G94: how much iterations does "freq=numer" need? Hi I'm trying to calculate IR spectra of aromatic molecules which has to be done using "Freq=(numer,restart)" (g94 users know what I mean) Each step of a numerical differentation needs 4.5 h cpu time. I assume the lines "Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1." mean that one step is starting. Question: How much steps does a calculation (using Cs symmetry) perform? Can someone give me a hint how to calculate the number of steps? I didn't get an answer from G94 yet and the handbooks don't mention such problems. Thanks for any help BYe Elmar ---- Elmar Gerwalin, gerwalin;at;chemie.uni-kl.de -----