The Szmap TK Standard Water Model

A standard SZMAP water has “TIP” geometry: \(r(OH) = 0.9572\) Å and \(HOH \, angle = 104.52^{\circ}\). Point charges for hydrogen and oxygen are +0.327 and -0.654, respectively, scaled from AM1BCC charges to reproduce the vacuum dipole of water. And we use Bondi radii (H: 1.20 Å and O: 1.52 Å). See the Theory section of the “OpenEye SZMAP” application manual for more information of how these values were derived.