[CP2K-user] [CP2K:18408] Re: detecting nucleophilic attack plausibility

Grzegorz Wieczorek wieczorek.grzegorz at gmail.com
Fri Feb 3 13:56:39 UTC 2023

Thank you very much for the reply. In the above input I added (in 

        FILENAME molden

Unfortunately, it does not produce any output. To clarify, I run 
cp2k-2023.1. Should I provide the info on which orbitals I want output for? 
ADDED_MOS does not work with OT...
On Friday, February 3, 2023 at 2:17:04 PM UTC+1 sobe... at sina.com wrote:

> 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.
> 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/7246e1c7-27b5-4ec1-8aa6-565882af3db9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230203/6c1bdac6/attachment.htm>

More information about the CP2K-user mailing list