[DFTB-Plus-User] Slater-Koster files parametrization

[Jose Cojal]

Dear DFTB+ community,

We are currently using DFTB+ on a molecular system containing Fe(II)-porphyrins on Au(111) and I am missing the sk files for Fe-Au. I prepared dummy ones filled with zeros for the overlap matrix elements and for the polynomial repulsions, and the geometry optimisation runs fine.
Nevertheless I am missing the interaction between the center of the porphyrin and the gold surface towards incorporation of additional axial substitutes. We plan to do next with Zn, Mn, etc.

Is the trio hotcent-hotbit-tango (suggested by Maxime some time ago) still the best option meanwhile we wait for the native module?

Regards,
Jose


--
Matters of Activity. Image Space Material
Cluster of Excellence at Humboldt-Universität zu Berlin

Jose D. Cojal Gonzalez
Research Associate

E-Mail:  cojal at physik.hu-berlin.de	
URL:  https://www.matters-of-activity.de




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