MOS in Molden Format

Matt W mattwa... at
Fri Jul 20 08:46:21 UTC 2018

Hi Luca,

the print key is hidden in the SCF section

it would be good to check it is working really correctly as it hasn't been 
used much compared to other output formats.

The  code is in molden_utils.F.


On Friday, July 20, 2018 at 9:03:04 AM UTC+1, Luca wrote:
> 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 
> 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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