What Does APUHF Stand For?

APUHF stands for Approximately Projected Unrestricted Hartree Fock

APUHF, or Approximately Projected Unrestricted Hartree Fock, is a computational method used in quantum chemistry to approximate the solutions of electronic many-body problems. By allowing for unrestricted treatment of spin states while incorporating projection techniques, APUHF seeks to improve the accuracy of energy calculations and electronic structures in systems with electron correlation effects. This approach is particularly valuable in studying complex molecules and materials where traditional methods may be computationally prohibitive.