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

Grzegorz Wieczorek wieczorek.grzegorz at gmail.com
Sun Feb 5 01:58:39 UTC 2023

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,

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 
>         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

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/8ecc1fb0-6271-4b02-a9b5-217d84964165n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230204/5ddf2451/attachment.htm>

More information about the CP2K-user mailing list