[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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