N.Wilson at bham.ac.uk
Fri Feb 13 12:23:19 GMT 2004
You need to do a HF-SCF calculation before your mp2 calculation in order
to generate a reference wavefunction or use the "runmp2" command which
does this automatically.
hcmch at cup.uni-muenchen.de wrote:
> Dear Molpro users,
> I would like to do RI-MP2 calculations with Molpro (2002.3 and 2002.6) but I
> get the following error message:
> 1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M.
> Deegan, P.J. Knowles, 1992, U. Schumann, 2001
> INPUT ERROR ON PAIRS CARD
> ERROR EXIT
> Can anyone tell me, what this error means? Can someone send me an example
> input for RI-MP2 calculations, please?
> Thanks a lot,
> Hans-Christian Mueller
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