Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
35 (1989), S. 551-566
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 explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further-more, the symmetric group representation matrices are not needed, and the N! problem can be avoided.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560350408
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