Re: The future of ab initio

[m10!frisch-: at :-uunet.UU.NET (Michael Frisch)]

    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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