MOS in Molden Format

Luca luca.d... at gmail.com
Fri Jul 20 08:03:04 UTC 2018



Dear Developers

I would need to print the Molecular orbitals (MOS) in the molden format  
(with cartesian GTOs). 

I checked that the molden format for MOS is available just in the sections 
MINBAS_ANALYSIS and XAS. 

Could you please give me a few hints on how to modify cp2k for printing the 
MOS in the molden format?


Best Regards

Luca 
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