[molpro-user] What is the definition of "Couls-En" and natural orbital energy in molpro?
knizia at theochem.uni-stuttgart.de
Mon May 4 17:47:41 BST 2009
On Monday 04 May 2009 13:59, cong.wang wrote:
> I have a question about the printed HF and CASSCF orbital in Molpro,
> namely "Couls-En" and natural orbital energy.
> What is the definition of "Couls-En" ?
In the source code this entity is called "Coulson Energy". But, admittedly,
I've never encountered the term before and in passing I was not able to
understand its calculation.
> Then in the natural orbital of CASSCF part,
> What is the definition of the energy of natural orbital?
Probably these are the diagonal elements of the generalized Fock matrix when
the Fock matrix is transformed to the NO basis. I.e., that would be
e_i = <i|g|i>.
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