[molpro-user] How to specify Dunning SV & SVP Default Basis?

Seth Olsen s.olsen1 at uq.edu.au
Mon Dec 8 23:08:43 GMT 2008

Hi Molpro-Users,

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:


 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?

Many Thanks,


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