Contents
Water Potentials
Anisotropic water potential: Anisotropic exchange-repulsion terms on all sites. Rank 4 electrostatic model. L3 damped polarisation model. C12 isotropic damped dispersion model.
Isotropic 7 site water potential: Isotropic exchange-repulsion terms only. Electrostatics described through inclusion of four extra charges. L1 undamped isotropic polarisation model scaled by prefactor. C12 isotropic damped dispersion model.
Isotropic 5 site water potential with sites in tetrahedral arrangement: Isotropic exchange-repulsion terms only. Electrostatics described through inclusion of two extra charges in position resembling oxygen's lone pair. L1 undamped isotropic polarisation model scaled by prefactor. C12 isotropic damped dispersion model.
Isotropic 5 site water potential with sites according to SAPT5s potential: Isotropic exchange-repulsion terms only. Electrostatics described through inclusion of two extra charges out-of-plane "below" the oxygen. L1 undamped isotropic polarisation model scaled by prefactor. C12 isotropic damped dispersion model.
Anisotropic water potentials with L1 polarisability: Series of models with Anisotropic exchange-repulsion terms on all sites; Rank 4 electrostatic model. C12 isotropic damped dispersion model. L1 damped polarisation model, with damping varying between models.