Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons

TL;DR

This paper derives explicit energy expressions for restricted open-shell Kohn-Sham theory applicable to systems with up to five unpaired electrons and various multiplet states, including those lacking symmetry.

Contribution

It introduces a comprehensive energy expression for all low-spin multiplets with up to five unpaired electrons in restricted open-shell Kohn-Sham theory.

Findings

Explicit energy expressions for all low-spin multiplets derived.

Applicable to systems with no radial or cylindrical symmetry.

Enables accurate modeling of complex open-shell systems.

Abstract

We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons and single-electron operators for all multiplets formed from up to five unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry.