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

语言：Fortran · GitHub 星标：9 · Fork：3

话题：potential-energy-surfaces · quantum-chemistry · quantum-dynamics

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