![]() skf files G16/G09-compatible (the versions behave the same in terms of reading the files, while G16 does a much better job of completing SCF cycles with DFTB). About The Conversionsįor each of the four sets converted, I provide the dry-run error out of Gaussian 16, then work through the series of steps used to make the. "Parameter sets downloaded from a personal website that are converted parameter sets from a research website with several relevant citations listed." is a lousy-looking reference. "Why Can't I Just Download Your Converted Sets?"īecause it behooves you to keep up to date with DFTB developments, including staying up-to-date with new and corrected parameter sets. 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. While there is some information available online about converting 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.Īs 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. 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).
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