학술논문
Direct determination of localized Hartree-Fock orbitals as a step toward N scaling procedures.
Document Type
Article
Source
Subject
*SELF-consistent field theory
*MOLECULAR orbitals
*
Language
ISSN
0021-9606
Abstract
Proposes a method for the solution of self-consistent field equations that can lead to localized occupied and virtual molecular orbitals. Diagonalization of single configuration interaction matrices; Non-perturbative nature of the method; Utility in applications to large systems where localized orbitals will improve the scaling of the computational resources.