What Does CASPT Stand For?

CASPT stands for Complete Active Space Perturbation Theory

Complete Active Space Perturbation Theory (CASPT) is a sophisticated computational method used in quantum chemistry and molecular physics to study electronic structures of complex systems. By combining complete active space configuration interaction with perturbative corrections, CASPT provides an accurate description of electronic correlations and can effectively capture dynamic electron interactions in systems with a significant number of excited states. This approach is particularly valuable in predicting molecular properties and reaction dynamics in systems where traditional methods may fall short.