Abstract
Preliminary results show the feasability of extending modern basis set MCSCF methods to apply also to numerical calculations. Rectangular finite elements are used as one-electron basis. Quadratic convergence is demonstrated for atoms, fast linear convergence for diatomics, with quaranteed convergence to a energy minimum.
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© 1989 Kluwer Academic Publishers
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Sundholm, D., Olsen, J., Malmqvist, PÅ., Roos, B.O. (1989). Numerical MCSCF in One and Two Dimensions. In: Defranceschi, M., Delhalle, J. (eds) Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules. NATO ASI Series, vol 271. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2329-4_25
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DOI: https://doi.org/10.1007/978-94-009-2329-4_25
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-7547-3
Online ISBN: 978-94-009-2329-4
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