ISSN:
0020-7608
Keywords:
electron correlation
;
three-electron integrals
;
closed shell
;
SCF LCAO MO methods
;
correlated wave function
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The correlated electronic wave-function theory developed by S. Obara and K. Hirao [Bull. Chem. Soc. Jpn. 66, 3300 (1993)], as applied to two-electron molecular systems, is generalized to many-center many-electron problems. The exact formulas for effective Hamiltonian operators are given. The rules for the calculation of matrix elements with three-electron operators over Slater determinants are formulated. From the energy-minimum principle, the system of master equations is derived for variational coefficients of a trial wave function for the molecules with closed electronic shells. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 639-648, 1998
Type of Medium:
Electronic Resource
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