[CP2K-user] [CP2K:16596] molden file with the information of unoccupied orbitals

[Leili Rassouli]

Dear Matthias,
Thank you for your response. I use OT which is why I didn't try ADDED_MOS.
Best,
Lili

On Tue, Feb 15, 2022, 5:29 AM Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> Hi Lili
>
>
>
> Did you try already the ADDED_MOS
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#ADDED_MOS>
> keyword? The latest cp2k release version 9.1 supports -1 for the
> calculation of all available MOs. Note that ADDED_MOS requires
> diagonalization, i.e. it does not work with OT.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From:* cp2k at googlegroups.com <cp2k at googlegroups.com> *On Behalf Of *Leili
> Rassouli
> *Sent:* Monday, February 14, 2022 6:31 PM
> *To:* cp2k <cp2k at googlegroups.com>
> *Subject:* [CP2K:16591] molden file with the information of unoccupied
> orbitals
>
>
>
> Dear CP2K community,
>
> I want to print the information of unoccupied molecular orbitals into a
> .molden file.
>
> I couldn't find any function to specify NLUMO in FORCE_EVAL / DFT / PRINT
> / MO_MOLDEN section. The printed .molden file just provides the information
> of occupied orbitals.
>
> In the / FORCE_EVAL / DFT / PRINT / MO section, I can specify the desired
> MO_INDEX_RANGE to be printed in .MOLog file. Is there any way to print this
> information (for all occupied and unoccupied orbitals) in a .molden file?
>
>
>
> I really appreciate your help,
>
> Best regards,
>
> Lili Rassouli
>
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