Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures Academic Article uri icon

abstract

  • The convergency of second order and approximate second order multiconfigurational Hartree-Fock procedures has been examined. Preliminary calculations on Be and O2show that second order procedures straightforwardly can be applied and converged in a few iterations both for ground and excited states. Approximate second order schemes such as the "super CI" approach converged much slower. The present calculations preserve orbital orthogonality explicitly in each iteration without using a Schmidt, Löwdin, or other orthogonalization procedure. © 1979 American Institute of Physics.

author list (cited authors)

  • Yeager, D. L., & Jo/rgensen, P.

citation count

  • 121

publication date

  • July 1979