NUMERICAL STUDY OF THE CONVERGENCY OF 2ND AND APPROXIMATE 2ND-ORDER MULTICONFIGURATION HARTREE-FOCK PROCEDURES Academic Article

abstract

• A detailed numerical study has been made of the convergency of second-and approximate second-order multiconfigurational Hartree-Fock procedures. Calculations were performed on the excited 2p21S state of Be and on the lowest states of3g-1g1g+ 1g and3g symmetry in O2. The O2 calculations included all configurations that could be formed from doubly occupied core orbitals with eight electrons in the valence orbitals, 3g, 1u, 1-g and 3u. All second-order calculations converged in between 4 and 6 iterations even for a case where approximate second-order procedures did not converge. 1980 Taylor & Francis Group, LLC.

authors

• Yeager, Danny

published proceedings

• MOLECULAR PHYSICS

author list (cited authors)

• YEAGER, D. L., & JORGENSEN, P.

citation count

• 48

complete list of authors

• YEAGER, DL||JORGENSEN, P

publication date

• January 1980

publisher

• Taylor & Francis  Publisher

published in

• Molecular Physics: An International Journal at the Interface Between Chemistry and Physics  Journal

Digital Object Identifier (DOI)

• 10.1080/00268978000100491

start page

• 587

end page

• 596

volume

• 39

issue

• 3