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- W4237836712 abstract "A powerful and accurate numerical three-dimensional integration scheme was developed especially for molecular orbital calculations. A multicenter integral is decomposed into the sum of single-center integrals using nuclear weight functions and calculated using Gaussian quadrature rules. The decomposed single-center integrands show strong anisotropy. With a careful selection of the Gaussian quadrature rule according to the anisotropy, it is possible to obtain an accuracy of 13 digits with a small number of integration points for the overlap integrals, normalization integrals, and molecular integrals for the hydrogen molecule. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 509–523, 1999" @default.
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- W4237836712 date "1999-01-01" @default.
- W4237836712 modified "2023-09-24" @default.
- W4237836712 title "An accurate numerical multicenter integration for molecular orbital theory" @default.
- W4237836712 doi "https://doi.org/10.1002/(sici)1097-461x(1999)72:5<509::aid-qua4>3.3.co;2-8" @default.
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