What Does CASSCF Stand For?

CASSCF stands for Complete Active Space Self Consistent Field

Complete Active Space Self Consistent Field (CASSCF) is a quantum chemistry method used to calculate electronic structure by optimizing a selected subset of molecular orbitals, known as the active space. This approach combines elements of both configuration interaction and self-consistent field methods, allowing for a more accurate description of electron correlation effects in complex molecular systems. CASSCF is particularly effective in systems where traditional Hartree-Fock methods fall short, providing insights into phenomena such as bond breaking, excited states, and multi-reference effects.