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Treatment of excited states in the CASSCF method: Application to BO (1981)

Almlöf, J. ; Nemukhin, A. V. ; Heiberg, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 20 (1981), S. 655-667

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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: The CASSCF method has been applied to some excited states of the BO molecule. Only portions of the full potential curves could be obtained with the help of the usual two-step procedure. It was possible to complete the curves and to consider other excited states by using an averaged field technique. In this approach the energies were computed with orbitals that were self-consistently determined with first- and second-order density matrices averaged over several states.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560200308

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