Le Nhan Pham

OpenThermo. A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, NWCHEM, CP2K, VASP, Q-Chem). OpenThermo implements state-of-the-art methods for computing thermodynamic quantities using statistical mechanics & partition functions.

dushin. This is the new version of dushin program for decomposition of reorganization energy. The program supports all gaussian versions from 94 to 16: both fchk and log files. This new version can read in any input names e.g. input.in or input.inp.