[gpaw-users] Overlap integrals

[Thomas Olsen]

Hi Silvio

It sounds like yould need the density of states of the dimer projected 
onto the monomer.

There is a method for all-electron projected density of states under 
Molecular density of states here:

https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html?highlight=pdos

The example is CO on a metal slab, but you can just replace the slab 
with the dimer and the CO molecule with the monomer:

The method basically returns the norm squared of the matrix elements you 
want, but if you just want the matrix elements you can look up how it is 
done.

/Thomas

On 11/09/2012 08:27 AM, Silvio a Beccara wrote:
> 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
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
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