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

[Grzegorz Wieczorek]

Tian,
Thank you very much for the reply. In the above input I added (in 
FORCE_EVAL->DFT->PRINT):

     &MO_MOLDEN HIGH
        FILENAME molden
      &END MO_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...
Best
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 2.9.2.1 of latest 
> version of Multiwfn manual.
>
> Tian
>

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