2024-09-03 AMI/LW Check-in

General updates and discussions

• NAGL phase 2 meeting

  • JR mentioned she might look into GAMESS for diffuse functions with implicit solvent

  • LW: still leaning towards implicit solvent

  • People happy with hybrid triple zeta

    • JR: in favour, with diffuse functions. In favour of PBE0, B3LYP

  • General method?

    • Implicit solvent (PCM)

    • non-diffuse basis set

    • Save wavefunction

    • Both gas phase and water

    • Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

  • LW: put together a tutorial on how to fit to electric fields from QCA-DS-Sub data

  • AMI: will put up dataset tomorrow

• Small FF fits for conformer energy ordering

  • Obj function hasn’t really improved

  • Looked at parameter splits, may try splitting out MSM FF without re-fitting

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