New implementation of a combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals

Abstract

Two new techniques are introduced in the generalized hybrid orbital (GHO) method [Pu et al., J. Phys. Chem. A 108, 632 (2004)] and tested on small molecules. The first is a way to determine occupation numbers dependent on the molecular mechanical (MM) atoms linked to the boundary. The method takes account of the inhomogeneity in the occupation numbers of the auxiliary orbitals from different types of MM atoms in such a way that the formal charge condition is fulfilled. The second technique is a rigorous orthogonalization procedure of auxiliary orbitals for more than two boundary atoms. It is shown that the new implementation widens the realm of the GHO method with flexible quantum mechanical/MM partitionings.