PhotoPhys: Molecular Photophysics in Theory and Code

Field notes

PhotoPhys organizes molecular excited-state calculations around four distinct methods: a rapid local approximation for X–H bonds, dynamic programming with Morse oscillators, Green’s-function calculations using Lefschetz thimbles, and an ISC model based on spin–orbit matrix elements. The page says its workflows use TDDFT and DFT data, primarily from Gaussian, while intensive numerical stages run in standalone C++ software. It also explicitly accounts for Duschinsky mixing, squeezing, anharmonicity, temperature, and first-order Herzberg–Teller effects.