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