Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations

J Chem Phys. 2017 Feb 28;146(8):084109. doi: 10.1063/1.4976646.

Abstract

An algorithm to solve the Huzinaga subsystem self-consistent field equations is proposed using two approximations: a local expansion of subsystem molecular orbitals and a truncation of the projection operator. Test calculations are performed on water and ammonia clusters, and n-alkane and poly-glycine. The errors were 2.2 and -0.6 kcal/mol for (H2O)40 and C40H82, respectively, at the Hartree-Fock level with the 6-31G basis set.