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Automatic generation of configuration interaction Hamiltonian matrix elements (1984)

Cisneros, Gerardo ; McIntosh, H. V. ; Bunge, Carlos F.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 683-689

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The authors describe the generation by a CONVERT based microcomputer program of Hamiltonian matrix elements between spin-adapted basis functions suitable for configuration interaction calculations. The input consists of Dirac brackets formed from the proper linear combinations of Slater determinants expressed in second-quantized notation; the output is the symbolic value, in Mulliken's notation, of the matrix elements in terms of one- and two-electron integrals.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560260860

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