Nonadiabatic coupling worflows
Create the real and imaginary components of the Hamiltonians to carry out nonadiabatic dynamix using PYXAID. It stores the Molecular orbitals and derivative coupling in hdf5
Create the real and imaginary components of the Hamiltonians to carry out nonadiabatic dynamix using PYXAID. It stores the Molecular orbitals and derivative coupling in hdf5