[CP2K-user] [CP2K:18409] Re: detecting nucleophilic attack plausibility

[Tian Lu]

 Your uploaded input file is too complicated... I suggest you first 
checking the CP2K_diamond_2x2_DZVP-MOLOPT.inp in "examples\PBC" folder in 
Multiwfn package to understand how to obtain a Molden file for a very basic 
DFT calculation case. ADDED_MOS is not needed if the property to be 
analyzed is independent of virtual orbitals (such as calculating Laplacian 
of electron density, average localization ionization energy, ELF,  etc.).

Tian

On Friday, February 3, 2023 at 9:56:40 PM UTC+8 wieczorek... at gmail.com 
wrote:
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

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