I wonder if anyone here knows about additional atomic parameters and interactions sets for atoms not currently present in the DFTB parameter sets. The parameter sets are located at DFTB parameters. For example, I am interested in simulating systems that contain tetrafluoroborate anion, FB-(F)F. However, I have not across B-F interaction sets. Is anybody aware of a parametrization procedure to add new atomic interaction pairs to DFTB, or if any proprietary software already includes parameters beyond those provided at the link.

Thank you,

  • $\begingroup$ have you tried to ask the DFTB+ mailing list? They might know about unpublished parameter sets. $\endgroup$
    – Greg
    May 21, 2023 at 14:08
  • $\begingroup$ Thanks, @Greg, I have sent a question to that list as well. $\endgroup$
    – bhopshang
    May 21, 2023 at 17:21
  • $\begingroup$ @bhopshang did you get an answer there? $\endgroup$ Jun 13, 2023 at 17:51
  • $\begingroup$ It's more of a comment – than an answer. I was hoping to get more clarification. However, I genuinely understand if the question needs to be closed for management purposes. $\endgroup$
    – bhopshang
    Jun 13, 2023 at 23:10
  • $\begingroup$ @bhopshang I didn't see your response because you didn't ping me using the @ character. Are you able to provide us a link to the conversation that occurred at the DFTB+ mailing list? $\endgroup$ Dec 1, 2023 at 17:41


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