[molpro-user] Jensen basis sets in molpro ( pc-3 problem for oxygen)
kipeters at wsu.edu
Sun Jan 2 17:24:28 GMT 2011
I seriously doubt it has anything to do with Molpro, although I would carefully check the occupations
that arise in the SCF. In particular I would carefully check the pc-3 basis set that EMSL gives you.
On Jan 1, 2011, at 3:34 PM, Teobald Kupka wrote:
> I am trying to calculate water harmonic and anharmonic vibrations
> (VSCF and VCI) in molpro. It works fine with Dunning basis sets.
> Jensen pc-2 and pc-4 also works OK (pasted from EMSL in molpro
> format). However, both energies and frequencies calculated with pc-3
> (and also aug-pc-3) basis set are significantly worse.
> When I repeated calculations for H2 molecule all basis sets work fine
> but for O2 does not (pc-3 problem).
> Could it be the EMSL converter or molpro problem ?
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