Particle correlation from uncorrelated trial wavefunctions

Details Particle correlation from uncorrelated trial wavefunctions Particle correlation from uncorrelated trial wavefunctions

2011-12-09

arxiv.org/abs/1112.2561v1

Physics

Quantum Physics

Scientific paper

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones. Present results show that the nonadiabatic SCF method in cartesian coordinates does not always yield upper bounds because the variational principle is violated.

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