lauvergn/QuantumModelLib

This module enables to use potentials extracted from the literature. It has the following features: * One or several degrees of freedom * One or several electronic states * For each electronic state, the energy, gradient and hessian can be obtained in the diabatic or adiabatic representations

GitHub repository with 5 stars and 2 forks.

Language: Fortran

Topics: potential-energy-surfaces, quantum-chemistry, quantum-dynamics

Open provider repository