[molpro-user] Jensen basis sets in molpro ( pc-3 problem for oxygen)

Teobald Kupka teobaldk at gmail.com
Sat Jan 1 23:34:33 GMT 2011

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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