Actions for LARGE MULTICONFIGURATION SELF-CONSISTENT-FIELD WAVEFUNCTIONS FOR THE OZONE MOLECULE [electronic resource].

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LARGE MULTICONFIGURATION SELF-CONSISTENT-FIELD WAVEFUNCTIONS FOR THE OZONE MOLECULE [electronic resource].

Published
Berkeley, Calif. : Lawrence Berkeley National Laboratory, 1980.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
14 pages : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The electronic structure of the ozone molecule is of particular interest in light of Goddard's characterization of the ground state as a biradical. Rigorously optimized multiconfiguration self-consistent-field (MCSCF) wavefunctions of varying size have been determined here for ozone via newly developed techniques utilizing the unitary group approach, The largest of these ab initio MCSCF wavefunctions includes 13,413 configurations, i.e., all singly- and doubly-excited configurations relative to the two reference configurations required for the biradical description of ozone. The convergence of the MCSCF procedures is discussed, as well as the structure of the MCSCF wavefunctions, and the effectiveness of different orbital transformations. There is a significant energy difference (0.034 hartrees) between the MCSCF wave-functions involving one and two reference configurations. This gives emphasis to the fact that orbital optimization alone cannot compensate for the exclusion from the wavefunction of importance classes of configurations. A simple test for the determination of the fraction biradical character of systems such as ozone suggests 23% biradical character for O₃ at its equilibrium geometry,
Report Numbers
E 1.99:lbl-11507
lbl-11507
Subject(s)
Note
Published through SciTech Connect.
09/01/1980.
"lbl-11507"
The Journal of Chemical Physics FT
Schaefer, III., Henry F.; Laidig, William D.
Materials Sciences Division
Funding Information
DE-AC02-05CH11231
View MARC record | catkey: 13805664