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

[Ask Hjorth Larsen]

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
>
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