Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 62

Energy decomposition analysis Molcas

Dear Users,

Is there a code that does ADF-style energy decomposition analysis (EDA) of wavefucntions produces by Molcas?

What if I have two fragments and want to know the contributions to the interaction energy such as Pauli repulsion, orbital interaction and electrostatics?

From a search in the manual for "fragment" I can see that WFA can do fragments for TheoDORE, but I was not able to find if the latter can do EDA.

Thank you.
Andrew