Conversion Of DFTB Parameter Sets From dftb.org For Use In Gaussian 09 And Gaussian 16 – Errors And Fixes

Addressing the conversion of the 3ob-3-1, matsci-0-3, mio-1-1, and pbc-0-3 parameter sets (with fixes transferable to others).

While there is some information available online about converting dftb.org Slater-Koster (.skf) files for use in Gaussian 09/16, the simple procedures you might see for set A might not work for set B because of subtle formatting issues between the different sets.

As is often the case, some of the issues below would not have been confirmed/remedied without the kind assistance of feedback from Gaussian Technical Support. Also as usual for this site, error messages are provided for each stage of the conversion process for relevant parameter sets, with the searches for these errors likely being the way you found this page in the first place.

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