2024-08-13 AMI/LW Check-in

General updates and discussions

• Conformer energy project – wrapping up?

  • AMI: Spoke with BSwope, suggested energy breakdown of small subset of molecules with bad ddEs, e.g. with SAPT, EDA. Won’t be a trivial amount of work.

  • AMI: planning to do a fit with a small subset of molecules, but not high priority

• NAGL

  • AMI: mostly doing lit search on RESP, levels of theory, charge models. Hard to tease out good conclusions

    • MD: compared RESP, AM1-BCC. Jury is out which gives better results

    • LPW + MG looked at RESP2, somewhat inconclusive.

    • Looked into MBIS – DCole, JHorton good resources

    • Not yet looked into ipolq

    • Lots of QM papers with RESP methodology at higher levels of theory

      • Only seen benchmarking with HF/6-31G*

  • LW: to make sure NAGL examples work

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