[ase-users] getting Hamiltonian and overlap matrices from NWChem

[Panu Sam-Ang]

Hi Ask,

Thank you for your suggestion.  I just got NWChem installed on my laptop
and haven't really used it before.  I thought ase.calculators.nwchem or
ase.calculators.interface would have a function that can do that.  But I
guess I have to write my own script?

Best,
Panu

On Tue, Jun 6, 2017 at 12:31 PM, Ask Hjorth Larsen <asklarsen at gmail.com>
wrote:

> Hi Panu,
>
> How would you get these from NWChem normally?  I guess the way is to
> enable a keyword so it is saved to a file, and then read the file
> manually from the script.
>
> Best regards
> Ask
>
> 2017-06-05 21:48 GMT+02:00 Panu Sam-Ang via ase-users
> <ase-users at listserv.fysik.dtu.dk>:
> > Hello,
> >
> > Does anyone know how to get the Hamiltonian and overlap matrices from
> using
> > NWChem as the calculator?   What is the command?
> >
> > Thank you,
> > Panu
> >
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
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