Molcas Forum

tumitumi123

Member

Registered: 2017-06-13

Posts: 16

How to get dyson orbital?

Dear all
Can I get Dyson orbital from rassi?
A Dyson orbital is defined as the overlap between the Ground State wave function of a N-electrons system and the wavefunction of an ionic state (N-1 electrons state). This overlap between wave functions differing by one electron (N and N-1 respectively) thus give a one electron function, which is a so-called Dyson orbital.
Or is there a way to calculate it by other software?
Any suggestion will be appreciated.
SHAN XUE