ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The contributions of the triple and quadruple excitations to the fifth-order perturbation energy for the perturbation configuration interaction using localized orbitals (PCILO) method are derived. This completes the development of a fifth-order constant denominator perturbation theory initiated in a previous paper [5] with the single and double excitations. This theory is tested on molecules containing strained ring geometries, stretched bonds, strongly polarized bonds, and delocalized pi systems: cases where the starting zero order reference wave function poorly describes the system. Although the perturbation expansions turn out to be slowly convergent, the Padé approximant taken from an energy series which itself is constructed from Padé approximants provides results accurate to within a few kilocalories/mole of benchmark calculations. Computational times as in the original PCILO procedure remain proportional to N3, where N is the number of bonds.
Zusätzliches Material:
11 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560350407
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