The foundational molecular orbital theory. Suitable for small to medium systems with moderate accuracy and fast computation speed. Forms the basis for more sophisticated correlated methods.
Determining enthalpy, entropy, and free energy. gaussian 16w
Time-Dependent DFT (TD-DFT), CASSCF, and EOM-CC methods for modeling UV-Vis spectra, fluorescence, and photochemical pathways. 2. Geometry Optimization and Transition State Searching The foundational molecular orbital theory