GENERALIZATIONS OF THE MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE-FOCK APPROACH Academic Article

abstract

• We extend and generalize the time-dependent Hartree-Fock (TDHF) and multiconfigurational time-dependent Hartree-Fock (MCTDHF) approaches so that electronic transition energies from non-singlet reference states to states of pure spin symmetry other than the reference state can be described. Initial calculations are presented for the Be atom using the (2s3s) 3S state and the (2s2) 1S state as reference states. The accuracy of the calculated excitation energies is examined as a function of extending the active space of the MCSCF reference state. Close agreement between the excitation spectra as obtained from either of the reference states is obtained when inner-outer correlation effects are considered in the MCSCF reference state.

authors

• Yeager, Danny

published proceedings

• FARADAY SYMPOSIA OF THE CHEMICAL SOCIETY

author list (cited authors)

• YEAGER, D. L., OLSEN, J., & JORGENSEN, P.

citation count

• 13

complete list of authors

• YEAGER, DL||OLSEN, J||JORGENSEN, P

publication date

• December 1984

publisher

• Royal Society of Chemistry (RSC)  Publisher

published in

• Faraday Symposia of the Chemical Society  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1039/fs9841900085

start page

• 85

end page

• 95

volume

• 19

issue

• 19

URL

• http%3A%2F%2Fdx.doi.org%2F10.1039%2Ffs9841900085