Note on the generation of Gaussian bases
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MΓ‘rcio H. F. Bettega; Alexandra P. P. Natalense; Marco A. P. Lima; Luiz G. Ferre
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Article
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1996
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John Wiley and Sons
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English
β 268 KB
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We present a technique to generate Cartesian Gaussian bases for electronic configuration and cross-section calculations on molecules. The technique is specially useful for pseudopotential work, when the bases cannot be tabulated because they depend on the specific choice of the pseudopotential.