[CP2K-user] [CP2K:16591] molden file with the information of unoccupied orbitals

Leili Rassouli rassouli.leili at gmail.com
Mon Feb 14 17:30:54 UTC 2022

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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