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

Yike Huang ykhua... at gmail.com
Fri Feb 19 10:58:18 UTC 2021


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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