Molecular Dynamics
-
Ab Initio Molecular Dynamics
-
The NVE ensemble (default)
-
The NVT ensemble
-
Langevin Thermostat
-
Nosé-Hoover Thermostat
-
-
Vibrational spectra
-
Quasi-classical molecular dynamics
-
Fewest-switches surface hopping
-
Ab Initio path integrals
-
Want to try Q-Chem?