Master formulas for two- and three-center one-electron integrals involvingcartesian GTO, STO, and BTO

Citation
Jf. Rico et al., Master formulas for two- and three-center one-electron integrals involvingcartesian GTO, STO, and BTO, INT J QUANT, 78(2), 2000, pp. 83-93
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
78
Issue
2
Year of publication
2000
Pages
83 - 93
Database
ISI
SICI code
0020-7608(20000520)78:2<83:MFFTAT>2.0.ZU;2-V
Abstract
As a first application of the shift operators method we derive master formu las for the two- and three-center one-electron integrals involving Gaussian s, Slater, and Bessel basis functions. All these formulas have a common str ucture consisting in linear combinations of polynomials of differences of n uclear coordinates. Whereas the polynomials are independent of the type (GT O, BTO, or STO) of basis functions, the coefficients depend on both the cla ss of integral (overlap, kinetic energy, nuclear attraction) and the type o f basis functions. We present the general expression of polynomials and coe fficients as well as the recurrence relations for both the polynomials and the whole integrals. Finally, we remark on the formal and computational adv antages of this approach.