We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin-orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI subspace considered are mixed by the spin-orbit interaction, and we develop an original procedure for the more complex case where only a limited number of CI eigenvectors of the spin-free Hamiltonian are mixed.
Gradients for Configuration Interaction energies with Spin-Orbit coupling in a semiempirical framework
GRANUCCI, GIOVANNI;PERSICO, MAURIZIO
2011-01-01
Abstract
We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin-orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI subspace considered are mixed by the spin-orbit interaction, and we develop an original procedure for the more complex case where only a limited number of CI eigenvectors of the spin-free Hamiltonian are mixed.File in questo prodotto:
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