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2), of the same order as the error from numerical differentiation.
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All computations were performed on the individual nodes of the IBM SP of the Center for Computational Molecular Science and Technology at Georgia Tech. Visual Age C + + 5.0.2 compiler was used to compile all involved computer programs. This compiler generates combined floating-point multiply-add (FMPA) instructions which do not conform strictly to the IEEE standard. Our limited testing showed no noticeable effect of such deviance from the IEEE standard; thus, to reduce computational effect, FPMA instructions were allowed.
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24
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2002 basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Databases, Version 7/29/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richard, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
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40
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0012297080
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note
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The separation of increments to f″ into components is similar to that performed by Császár and Allen in their study of the effect of core correlation on spectroscopic constants (Ref. 42).
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