From chemistry-request(+ at +)ccl.net Tue Mar  3 20:37:01 1992
Date: Tue, 3 Mar 92 18:38:13 EST
From: m10!frisch[ AT ]uunet.UU.NET (Michael Frisch)
Subject: Re: The future of ab initio
To: chemistry _-at-_)ccl.net
Status: R

    What would you do if you could ROUTINELY perform ab initio
    calculations (let say at the level of HF or HF/MP2) with 500
    contracted basis functions?  What kind of projects and
    applications would you run?
    
    Jan Labanowski
    Ohio Supercomputer Center
    
    
HF/6-31G* on C30H62 with no symmetry (574 basis functions) takes well under
a day in Gaussian 90 on an inexpensive workstation (RS/6000 model 530).
Shouldn't that question be "What applications do you do now that such
calculations have been possible for a couple of years?"

Michael Frisch
Gaussian, Inc.
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