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Molecular integrals in the generalized hylleraas– CI method
Author(s) -
Lu Yannan,
Huang Zuqia
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380307
Subject(s) - geminal , gaussian , basis (linear algebra) , wave function , atomic orbital , mathematics , physics , statistical physics , mathematical physics , quantum mechanics , chemistry , geometry , stereochemistry , electron
In the generalized Hylleraas– CI method, the original correlation factor r v ij is multiplied by a Gaussian geminal. Using the approach of generating functions, the general formulas of molecular integrals in this method are derived over Cartesian Gaussian orbitals. From differentiations of the generating functions, the expanding length in the incomplete Gamma functions is reduced, and some cancellations presented in other approaches are avoided. Preliminary calculations for H 2 and H 2 —H 2 systems are carried out over STO ‐3 G basis. The results are encouraging.