Generate Kinetic Energy Operators (KEO) with curvilinear coordinates (z-matrix, polyspherical ...)

Science tools for quantum mechanics implemented mainly with PYTHON.

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

General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels, intensities for floppy molecular system (ii) Wave-packet propagation with or witout time dependant Hamiltonian (iii) Quantum gate and optimal control.

DynEMol: tools for studying Dynamics of Electrons in Molecules

Real-time TDDFT for Quantum-Espresso