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:
Modern techniques for multidimensional numerical integration, Korobov's and Sobol's formulas namely, are used for the direct computation of matrix elements between the localized molecular orbitals needed for a configuration interaction calculation by a perturbation method. A minimal orbital basis of Slater functions is used for formaldehyde and ethylene taken as example. The resulting precision is satisfactory.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060318