GENERALIZED MOLECULAR-ORBITAL THEORY Academic Article uri icon

abstract

  • A limited multi-configuration self-consistent field (MC SCF) theory is presented, in which all the highly occupied orbitals are associated with one Fock-like operator, while the weakly occupied ones are associated with a second Fock-like operator. Results for H2 and LiH are presented as successful tests of this simple procedure. 1979.

published proceedings

  • CHEMICAL PHYSICS LETTERS

author list (cited authors)

  • HALL, M. B.

citation count

  • 10

complete list of authors

  • HALL, MB

publication date

  • March 1979