Contents
Water Potentials
Anisotropic water potential: Anisotropic exchange-repulsion terms on all sites. Rank 4 electrostatic model. L3 damped polarisation model. $C_{12}$ 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. $C_{12}$ 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. $C_{12}$ 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. $C_{12}$ 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. $C_{12}$ isotropic damped dispersion model. L1 damped polarisation model, with damping varying between models.