[CP2K-user] [CP2K:16987] natural transition orbitals

[Jürg Hutter]

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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