Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients

Abstract

A new pair potential for water, SAPT-5s, was created based on SAPT ab initio calculations. The site-site functional form of SAPT-5 proved to be equally capable to reproduce the ab initio points. It was emphasized that the SAPT-5s PES provides the most accurate representation of the water dimer potential to date.