peterk at tc.bham.ac.uk
Tue Feb 20 17:01:28 GMT 2001
Not such a dumb question, but I'm afraid that the answer is 'no'. It
is possible to uncontracted as far as singly-external configurations,
but the uncontracted doubly-external configurations have never beeen
programmed in our code.
Sorry to disappoint.
Amity Andersen wrote at 11:31 on 16 February 2001:
> Dear Prof. Knowles or who ever can answer my question:
> This may be a dumb question, but is possible to do an
> internally-uncontracted CI with MOLPRO?
> Amity Andersen
> Dept. of Chemistry & Biochemistry, UCLA
> Room: Young 3051
> Phone: (310) 206-5931
> email: andersen at chem.ucla.edu
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
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