ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A configuration-averaged Fock (CAHF) operator is developed within the restricted open-shell formulation (ROHF) for the case of any number of open-shell orbitals containing any number of electrons. The resulting orbitals and energies should be useful for those cases where there is a great degeneracy of states, either preventing self-consistent field convergence, or negating the value of a pure state description itself. This procedure is compared with the hyper-Hartree-Fock method of Slater and the grand canonical Hartree-Fock ansatz of Abdulnar, Linderberg, Öhrn, and Thulstrup.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560350409
