[gpaw-users] Overlap integrals

[Silvio a Beccara]

Dear users,

I need to calculate overlap integrals between the molecular orbitals of a
monomer and the MO's of a dimer.
Is there a method in GPAW that allows to do so?

I would also need to calculate the Kohn-Sham operator matrix elements, i.e.
<psi_i|H_ks|psi_j> for the dimer.

Thanks and regards


Silvio a Beccara
FBK foundation
Via Sommarive, 18
Povo - TN
ITALY
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