pyscfad.ml.xtb.param.GFN1MoleParam#

class pyscfad.ml.xtb.param.GFN1MoleParam(kf: 'float', kEN: 'float', EN: 'Array', zeff: 'Array', arep: 'Array', refocc: 'Array', gam: 'Array', lgam: 'Array', gam3: 'Array', selfenergy: 'Array', shpoly: 'Array', kcn: 'Array', CN: 'Array', kpair: 'Array', k_shlpr: 'Array', dipgam: 'Array | None' = None, quadgam: 'Array | None' = None)[source]#

Bases: MoleParam

Methods

Parameters:

  • kf (float)

  • kEN (float)

  • EN (Array)

  • zeff (Array)

  • arep (Array)

  • refocc (Array)

  • gam (Array)

  • lgam (Array)

  • gam3 (Array)

  • selfenergy (Array)

  • shpoly (Array)

  • kcn (Array)

  • CN (Array)

  • kpair (Array)

  • k_shlpr (Array)

  • dipgam (Array | None)

  • quadgam (Array | None)