[CP2K-user] [CP2K:18407] Re: detecting nucleophilic attack plausibility

Tian Lu sobereva at sina.com
Fri Feb 3 13:17:04 UTC 2023

The .wfn file outputted by CP2K is in a private format defined by CP2K 
program, and it cannot be processed by any other code as far as I know. 
CP2K supports exporting wavefunction in Molden format, which is a 
relatively general wavefunction format and can be directly analyzed by 
Multiwfn, relevant details can be found in Section of latest 
version of Multiwfn manual.


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