[CP2K-user] [CP2K:16993] natural transition orbitals

[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

________________________________________
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Victor Volkov <volk... 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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