[molpro-user] Dyson orbital help

Satyam Srivastava jayantsrivastava007 at gmail.com
Sat Jan 24 17:48:21 GMT 2015

Hi Molpro users,

I would like to know if it is possible to calculate "Dyson" Orbitals
using MOLPRO ?

  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.

Can any one help me, How to do it.

Thanks in advance

Satyam Ravi
Research Scholar
Department of Chemical Sciences
Indian Institute of Science Education and Research Mohali
Punjab, India
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