Electronic Resource
Springer
Theoretical chemistry accounts
31 (1973), S. 189-194
ISSN:
1432-2234
Keywords:
Gaussian quadrature
;
Green's functions
;
Singularities
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract An account is given of the use of Gaussian quadrature product formulae in the evaluation of certain six-dimensional, two-centre integrals involving one-electron Green's functions. These integrals occur in a new molecular variational principle recently proposed by Hall, Hyslop and Rees [1] from which an approximate energy may be derived which can be shown to be at least as good as that obtained from the Rayleigh-Ritz principle. Reductions in computing time are realized by removing certain singularities using a subtraction technique and also by using an empirically determined Richardson-type extrapolation formula.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526507
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