[CP2K-user] [CP2K:16593] molden file with the information of unoccupied orbitals

[Krack Matthias (PSI)]

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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