natural transition orbitals

[Victor Volkov]

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

[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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Victor Volkov <volk...@gmail.com>
Sent: Monday, May 16, 2022 9:29 AM
To: cp2k
Subject: [CP2K:16983] natural transition orbitals

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[Victor Volkov]

Thank you very much, dear Dr. Hutter.

Sincerely,

Victor

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[Tian Lu]

Hello,

Recently my code Multiwfn (http://sobereva.com/multiwfn) has supported calculating hole and electron distributions based on output file of CP2K TDDFT task and the .molden file produced at the same time. Please check my post "Using CP2K in combination with Multiwfn to simulate UV-Vis spectrum and study electronic excited states for periodic systems" http://sobereva.com/634 (written in Chinese, you may temporarily use Google translator. English version will be available in the future).

The hole-electron analysis theory realized in Multiwfn was briefly mentioned in supplementary information of my work Carbon 165 (2020) 461-467, and much more details can be found in Section 3.21.1 of Multiwfn manual. I frequently found NTO is almost useless for periodic systems, because there is no dominant NTO pair for the studied excitations. In contrast, the hole and electron given by Multiwfn are strict and ideal for all situations, namely the excitation can always be fully represented by hole->electron transition.

Best regards,

Tian Lu