# MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF DIATOMIC POTENTIAL CURVES AND ATOMIC POLARIZABILITIES

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 Title: MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF DIATOMIC POTENTIAL CURVES AND ATOMIC POLARIZABILITIES Creators: Das, G.; Bertoncini, Peter J.; Stevens, W. J.; Wahl, Arnold C.; Krauss, M.; Billingsley, Frank P. Issue Date: 1972 Publisher: Ohio State University Abstract: The method of Optimized Valence Configurations (OVC) which utilizes the MCSCF technique to evaluate primarily molecular correlation effects has been applied to a variety of diatomic systems and a consistent accuracy of better than 0.1 ev. in dissociation energies and potential curve shapes’’ obtained. Such results for the systems OH, HF, $O^{2}_-$, CN and $Na_{2}$ will be summarized and the rules for the general application of the method will be presented. The MCSCF technique has also been applied to the calculation of accurate static diople polarizabilities for atoms. Results for the first row atoms will be presented. Description: Author Institution: Argonne National Laboratory Argonne; National Bureau of Standards URI: http://hdl.handle.net/1811/9192 Other Identifiers: 1972-Y-6