Restricted open-shell Hartree–Fock

Restricted open-shell Hartree-Fock (ROHF) is a computational chemistry method used to approximate the electronic structure of molecules, particularly those that contain unpaired electrons and may have an open-shell configuration. It is a variation of the Hartree-Fock (HF) method, which solves the Hartree-Fock equations to determine the wave function and energy of a multi-electron system. Here's a breakdown of the key aspects of ROHF: 1. **Open-shell vs.