scholarly journals Molecular integrals over Laguerre Gaussian-type functions of real spherical harmonics

1992 ◽  
Vol 70 (2) ◽  
pp. 388-392 ◽  
Author(s):  
Osamu Matsuoka
Keyword(s):  
Spherical Harmonics ◽  
Distribution Models ◽  
Molecular Integral ◽  
Gaussian Type ◽  
Quantum Numbers ◽  
Integral Formulas ◽  
Energy Integrals ◽  
Molecular Integrals ◽  
Gaussian Type Function ◽  
Nuclear Attraction

Molecular integrals are formulated over the Laguerre Gaussian-type functions (LGTF) of real spherical harmonics. They include the overlap integrals and the energy integrals of kinetic, nuclear attraction, and electron repulsion. For the nuclear-attraction integrals the formulations based on the point as well as the Gaussian nuclear charge distribution models are presented. Integral formulas over the LGTFs of real spherical harmonics are found a little more complicated than those of the LGTFs of complex spherical harmonics due to the summations over magnetic quantum numbers. Keywords: molecular integral, Gaussian-type function, spherical harmonic, solid harmonic, Sonine polynomial.

Quality of contracted Gaussian-type function basis sets

2004 ◽  
Vol 120 (13) ◽  
pp. 5938-5945 ◽  
Author(s):  
Hiroshi Tatewaki ◽  
Toshikatsu Koga ◽  
Tsuyoshi Shimazaki ◽  
Shigeyoshi Yamamoto
Keyword(s):  
Basis Sets ◽  
Type Function ◽  
Gaussian Type ◽  
Gaussian Type Function

Molecular integrals in terms of ellipsoidal gaussian-type orbitals

1971 ◽  
Vol 8 (2) ◽  
pp. 201-207 ◽  
Author(s):  
D.B. Cook ◽  
P.Th. van Duijnen
Keyword(s):  
Gaussian Type ◽  
Molecular Integrals

COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS

2002 ◽  
Vol 01 (01) ◽  
pp. 17-24 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Series Expansion ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Auxiliary Functions ◽  
Quantum Numbers ◽  
Slater Orbitals ◽  
Nuclear Attraction

A unified treatment of multicenter nuclear-attraction integrals with integer n and noninteger n* Slater-type orbitals (ISTOs and NISTOs) is described. Using different sets of series expansion formulas for NISTOs and their two-center distributions in terms of ISTOs at a displaced center obtained by one of the authors, the three-center nuclear-attraction integrals over NISTOs are expressed through the products of overlap and two-center nuclear-attraction integrals. The two-center overlap and nuclear-attraction integrals are calculated by the use of well-known auxiliary functions Aσ and Bk. Accuracy of the computer results is quite high for quantum numbers, screening constants, and location of orbitals.

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