Approximate multiconfiguration variational calculations using partially localized orbitals
A new method is described in which important intra-atomic correlation terms are approximated in a multiconfiguration self-consistent-field (mcscf) framework without generating large Hamiltonian or Fock matrices. Descrition in terms of partially localized orbitals (plo) is preferred over the ordinarily delocalized molecular orbitals (mo). A new approach is also adopted for choosing the virtual excitations as well as for calculating the vectorcoupling coefficients.
Volume 134, 2022
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