[CP2K-user] [CP2K:16989] natural transition orbitals

[Victor Volkov]

Thank you very much, dear Dr. Hutter.
Sincerely,
Victor

On Mon, May 16, 2022 at 2:03 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> there is a new feature :
> FORCE_EVAL / PROPERTIES / TDDFPT / PRINT / NTO_ANALYSIS
> that implements this option.
> Use with care, this is very new and not well tested.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> Sent: Monday, May 16, 2022 9:29 AM
> To: cp2k
> Subject: [CP2K:16983] natural transition orbitals
>
> Good day.
> Is it possible to ask CP2K, upon tddft,
> to write cube files in hole-particle basis
> according to
> DOI: 10.1098/rspa.1961.0175
> DOI: 10.1063/1.1558471
> Thank you.
> Victor
>
>
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