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New translation method for STO's and its application to Calculation of two-centre two-electron integrals

Articolo
Data di Pubblicazione:
2000
Abstract:
The new translation method for Slater-type orbitals (STOs) previously tested in the case of the overlap integral is extended to the calculation of two-center two-electron molecular integrals. The method is based on the exact translation of the regular solid harmonic part of the orbital followed by the series expansion of the residual spherical part in powers of the radial variable. Fair uniform convergence and stability under wide changes in molecular parameters are obtained for all studied two-center hybrid, Coulomb, and exchange repulsion integrals. Ten-digit accuracy in the final numerical results is achieved through multiple precision arithmetic calculation of common angular coefficients and Gaussian numerical integration of some of the analytical formulas resulting for the radial integrals.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
Slater orbitals; one-center expansion; translation method; two-center electron repulsion integrals; molecular integrals
Elenco autori:
Rapallo, Arnaldo
Autori di Ateneo:
RAPALLO ARNALDO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/8185
Pubblicato in:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Journal
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URL

http://onlinelibrary.wiley.com/doi/10.1002/1097-461X(2000)79:2%3C91::AID-QUA4%3E3.0.CO;2-H/abstract
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