Abstract
Much of the ls correlation comes from terms involving p functions, so that the inner p basis functions are playing a dual rôle. If they are contracted to describe the 2p orbital, the ls correlation will be adversely affected. Have you tried contracting the p functions for the 2p, and then adding an extra tight p function for ls correlation, or, contracting the innermost 3 or 4p functions to 2 functions, one for the 2p orbital, and one for is correlation (by maximizing the radial overlap, for example).
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© 1991 Springer Science+Business Media New York
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Dyall, K.G. (1991). Comment on “Accurate Relativistic Dirac—Fock and MBPT Calculations on Argon with Basis sets of Contracted Gaussian Functions” by Y. Ishikawa and R. C. Binning Jr. In: Wilson, S., Grant, I.P., Gyorffy, B.L. (eds) The Effects of Relativity in Atoms, Molecules, and the Solid State. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3702-1_15
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DOI: https://doi.org/10.1007/978-1-4615-3702-1_15
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