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

Tian Lu sobereva at sina.com
Sat Feb 4 10:27:55 UTC 2023

 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.).


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

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