MOS in Molden Format

[Matt W]

Hi Luca,

the print key is hidden in the SCF section

https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/MOS_MOLDEN.html

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.

Matt

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 
> 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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