lenhanpham / OpenThermoLinks
A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry output files (Gaussian, Orca, GAMESS, NWCHEM, CP2K and VASP). OpenThermo implements state-of-the-art methods for computing thermodynamic quantities including Gibbs free energy, enthalpy, entropy, and heat capacities using statistical mechanics…
☆24Updated 2 weeks ago
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