Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules

  title={Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules},
  author={Daniel James Haxton and Keith V. Lawler and C William McCurdy},
  journal={Physical Review A},
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born-Oppenheimer approximation. The method treats the full dimensionality of the electronic motion, uses no model interactions, and is in principle capable of an exact nonrelativistic description of diatomics in electromagnetic fields. An expansion of the wave function in terms of configurations of orbitals whose dependence… 

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