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J-GLOBAL ID：200902201756007960   Reference number：06A0044867

Molecular Integrals Evaluated over Contracted Gaussian Functions

縮約ガウス関数にもとづく分子積分の計算法

Author (2)： HONDA HIROAKI (九大 情報基盤セ) ,  OBARA SHIGERU (北海道教大 釧路校)
Material： Journal of Computer Chemistry, Japan  (J Comput Chem Jpn)
Volume： 4  Issue： 4  Page： 165-174  Publication year： Dec. 15, 2005 
JST Material Number： L1437B  ISSN： 1347-1767  CODEN： JCCJAG  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： JAPANESE (JA)

Thesaurus term： molecular system ,...
Semi thesaurus term： electron repulsion integral ,...

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JST classification (2)： Electronic structure of molecules  (BH05010Q) ,  Physical chemistry in general  (CB01010X)

Reference (22)：

• [1] H. F. King, M. Dupuis, Numerical integration using Rys polynomials, J. Comput. Phys., 21, 144-165 (1976).
• [2] H. Honda, T. Yamaki, S. Obara, Molecular integrals evaluated over contracted gaussian functions by using auxiliary contracted hyper-gaussian functions, J. Chem. Phys., 117, 1457-1469 (2002).
• [3] H. Taketa, S. Huzinaga, K. O-ohara, Gaussian-expansion methods for molecular integrals, J. Phys. Soc. Jpn., 21, 2313-2324 (1966).
• [4] J. A. Pople, W. J. Hehre, Computation of electron repulsion integrals involving contracted gaussian basis functions, J. Comput. Phys., 27, 161-168 (1978).
• [5] J. Rys, M. Dupuis, H. F. King, Computation of electron repulsion integrals using the rys quadrature method, J. Comput. Chem., 4, 154-157 (1983).

Terms in the title (3)： 縮約 ,  ガウス関数 ,  計算法