What Does CASPT2 Stand For?
CASPT2 stands for Complete Active Space With Second Order Perturbation Theory
CASPT2, or Complete Active Space With Second Order Perturbation Theory, is a sophisticated computational method used in quantum chemistry to investigate electronic structures of molecules. It combines the strengths of Complete Active Space Self-Consistent Field (CASSCF) methods, which provide a flexible description of electronic correlation, with second-order perturbation theory to account for dynamic correlation effects. This approach enables researchers to accurately model complex systems, including transition states and excited states, making it a valuable tool for studying reactions and properties of molecular systems. CASPT2 is particularly effective for systems where electronic interactions play a significant role, providing detailed insights into their chemical behavior.
Added on 14th April 2008 | Last edited on 17th June 2025 | Edit Acronym