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

[Tian Lu]

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 2.9.2.1 of latest 
version of Multiwfn manual.

Tian

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1754fb11-b03b-41ba-9686-27b7fdc12c50n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230203/3d6f94d9/attachment.htm>