[molpro-user] How to specify Dunning SV & SVP Default Basis?
s.olsen1 at uq.edu.au
Mon Dec 8 23:08:43 GMT 2008
I am trying to use the Dunning segmented SV and SVP basis sets, but
Molpro does not seem to understand (or does not clearly state the
official name of the set). The basis sets labelled 'SV' and 'SVP' in
the library are not the Dunning sets, but are really 6-31G and 6-31G*
split-valence sets. This seems a bit odd to me because 'DZ' and 'DZP'
are clearly the respective Dunning sets. Could someone tell me what the
string is that will specify the Dunning sets. I have tried
'dunning-sv', 'dunning_sv' (both of which are indicated to some extent
in the library) and 'sv (dunning)'. None of these work. Does anyone
have experience with this. Here is the output of a simple ethylene
calculation ends with:
SETTING GEOMTYP = XYZ
SETTING BASIS = DUNNING_SVP
Recomputing integrals since basis changed
Using spherical harmonics
Cannot find default basis DUNNING_SVP for atom C
Please specify a default basis or define basis sets for all atoms!
Do I have to manually enter the set?
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