molden file with the information of unoccupied orbitals

[Leili Rassouli]

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

[Krack Matthias (PSI)]

Hi Lili

 

Did you try already the 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

 

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[Leili Rassouli]

Dear Matthias,

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

Lili

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[Grzegorz Wieczorek]

Hello!

I bump this thread to ask the same questions. Is there a way to include unoccupied orbitals in molden file for calculations done with OT?

Best Regards,

g