[molpro-user] df_basis

"Piotr J. Bardziński" bardzinski at poczta.fm
Wed Feb 29 11:40:45 GMT 2012


Dear Listmembers,

I wanted to ask, if someone knows which 'df_basis' will be appropriate 
for 6-31g(d) basis set?

The input was attached below...
Thank you in advance for all suggestions.

Best regards,
Piotr

***,  text
memory,175,m

basis=6-31g(d)
gdirect;
geomtyp=xyz
nosym,noorient
geometry={
(...)

{df-hf,df_basis=vdz; wf,charge=2}
{df-mp2}
e_dimer=energy






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