[CP2K-user] [CP2K:14798] How to generate electron density cube file from tdwfn file yielded by TDDFPT?

[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. 

在2021年2月19日星期五 UTC+8 下午10:21:18<jgh> 写道：

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Yike Huang" 
> Sent by: c... at googlegroups.com
> Date: 02/19/2021 11:58AM
> Subject: [CP2K:14798] How to generate electron density cube file from 
> tdwfn file yielded by TDDFPT?
>
> 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. 
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