The Theory and Computational Implementation of Quadratically Convergent Hartree-Fock Orbital Optimization Methods and Their Relationship to the Time-dependent Hartree-Fock and RPA Methods

Abstract

The theory of quadratically convergent Hartree-Fock or self-consistent field (QC-SCF) orbital optimization is presented using the language of second quantization. Two methods that are appropriate for the computational implementation of QC-SCF are described: the Newton-Raphson method and an approximate super configuration interaction (CI) approach, both of which can be implemented such that no four-index transformation is necessary.