[CP2K-user] MOs in Molden Format Fail in

[Arshad Mehmood]

Dear Developers,
I need molecular orbitals in MOLDEN format for post-processing (not just 
visualization)  to calculate Orbital Overlap Distance Function 
<https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201702715>. 
I have modified the lines in "molden_utlis" as recommended in the thread "MOS 
in Molden Format 
<https://groups.google.com/forum/#!msg/cp2k/CYGzR4T2s5U/6yS0HXWxBAAJ>". 
Namely;

WRITE (iw, fmtstr1) irow_in+orbital - 1 , mo_coeff(orbmap(orbital))

I am getting .MOLDEN output file containing orbitals in correct format.
However, the molecular orbitals fail the normalization check. The sum of 
MOs occupancies are largely different from the analytically integrated 
number of electrons. For small molecules e.g. water at  PADE 
DZVP-GTH-PBE/GTH-PBE the difference is 0.0021, but for system like 6x6x1 
graphene super-cell, the difference reaches to 10.348.
I shall be very much thankful if you suggest me the reason and the possible 
fix. I need the correct number of electrons for my calculations.

Best Regards,

Arshad Mehmood
Texas Christian University.    
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