How to generate electron density cube file from tdwfn file yielded by TDDFPT?

[Yike Huang]

Hello, cp2k users and developers, 

I want to analyze electron population of excited states, however, I failed to find ways to generate cube files of excited states like ground state runs where I just need to activate PRINT subsection in DFT section. 

I have looked up manual and even tried to use tdwfn file as input of WFN_RESTART_FILE_NAME parameter directly but program raised an error. Indeed, the size of tdwfn file seems not contain information in the same format as that of wfn file. 

So how can I obtain e. g. electron density cube file of excited state? 

Any helps will be appreciated. 

Yike Huang,  PhD candidate, 

Dalian Institute of Chemical Physics, CAS, China. 

[hut...@chem.uzh.ch]

Hi

unfortunately, there is no well tested way to do this. In the current
version, if you are using the new TDDFT code

CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT

You can find

CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / PRINT / NTO_ANALYSIS
and
CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / PRINT / MOS_MOLDEN

This might be what you are looking for. However, this is work in
progress. Double check for correctness and consistency!

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Yike Huang"
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Date: 02/19/2021 11:58AM
Subject: [CP2K:14798] How to generate electron density cube file from tdwfn file yielded by TDDFPT?

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[Yike Huang]

Dear Hutter, 

Thanks for your kind reply, I will switch from 7.1 to 8.1 and test the newly implemented NTO analysis function. I will report in time if I find something inconsistent. 

Thanks again, 

Yike Huang, PhD candidate, 

Dalian Institute of Chemical Physics, CAS, China.