From: Jean-Philippe Grivet Subject: Re: I want to work with results of ab initio calcs Date: Wed, 03 Mar 1999 18:43:46 +0100 Newsgroups: sci.math.num-analysis Keywords: Quantum Chemistry Program Exchange Vadim Tarassov wrote: > > Hello, everybody, > > I guess that there are a lot of people who are familiar with ab initio > calculations among of those who are participating in this newsgroup. > Imagine, that I've got a wavefunction of a molecule as a result of > calculations using Gaussian, for example. I have to calculate than some > properties of this molecule, which I can't do with Gaussian, simply > because Gaussian does not support it (according to my knowledge of > Gaussians manual). Such calculations are not complicated, in principle, > it is just taking of proper integral. My question is based on my > experience, which tells me that there are many things which have been > already done, so I don't really want to discover wheel again. Do you now > any resources (libraries, etc.) which deals with such problems? In > particular, do you know libraries which "know" basis sets (like STO-?G, > etc.), can calculate Slater determinants, integrals like Psi*Op*Psi, > where Psi is the Slater determinant and Op is operator of an observable, > and so on? The point is that I am really not happy to go to the library > and dig out all the basis sets, to program those gaussian primitives, > their sums, and so on. Perhaps, it is not really right place here for > such question. Could you, please, then tell me if there is any proper > newsgroup for such problems? > Sincerely yours, Vadim. Hi, You could look into the Quantum Chemistry Program Exchange collection, even though this is probably where your version of Gaussian came from in the first place: qcpe6.chem.indiana.edu The Computer Physics Communication program library is another collection of programs for physics and physical chemistry: www.cpc.qub.ac.uk Cheers, JPG -- ******************************************************** Jean-Philippe GRIVET, Centre de Biophysique Moleculaire rue Charles-Sadron, 45071 Orleans cedex 02, France Telephone: 02 38 25 76 32 Telecopie: 02 38 63 15 17 e-mail: grivet@cnrs-orleans.fr ********************************************************