[molpro-user] Deleteing virtual orbitals from correlation calculations

[Falcetta, Michael F.]

In some program you have the option of FREEZING a certain number of
virtual orbitals (eliminating them from being used in correlation
treatments).  As far as I can tell that option does not exist in Molpro.
Is it possible to freeze virtual orbitals in say a CI or MR-MP2?
Alternatively, is it possible to simply delete the MO's from the basis
or does this generate other problems?  For example can I take the HF
orbitals and simply delete the ones I don't want to use?  

 

Thanks in advance

 

Mike Falcetta, PhD

Associate Professor, Chemistry

Grove City College

Grove City PA, 16127

724.458.3820

 

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