[molpro-user] Deleteing virtual orbitals from correlation calculations
Falcetta, Michael F.
MFFalcetta at gcc.edu
Fri Oct 19 20:20:17 BST 2007
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user