[CP2K-user] [CP2K:18411] Re: detecting nucleophilic attack plausibility

[Grzegorz Wieczorek]

Dear Tian,
Thank you very much for your time and invaluable help! It was my mistake - 
wrong setting of the level starting at which the molden file is printed.
Best regards,
g

On Saturday, February 4, 2023 at 11:27:55 AM UTC+1 sobe... at sina.com wrote:

> 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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