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Digitale Medien

Removal of singularities in the numerical integrals for an STO basis set (1977)

Careless, P. N. ; Hyatt, D. ; Stanton, L.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 12 (1977), S. 569-578

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Details

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: Advantages and difficulties of numerical integration in relation to a transcorrelated solution of the molecular Schrödinger equation are discussed. Because singularities in the two-electron integrals can be completely removed in a transcorrelated calculation, the major difficulty remaining to be resolved is that of singularities in the one-electron integrals. A general method of treating this problem is given which involves the derivation of some new polycentric expansion functions which are everywhere finite under the one-electron part of the Hailtonian. The important improvements obtained are illustrated by some calculations on LiH.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560120315

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