Explicit Formulas for Molecular Integrals over Hermite–Gaussian Functions

1968 ◽  
Vol 49 (7) ◽  
pp. 3083-3087 ◽  
Author(s):  
T. Živković ◽  
Z. B. Maksić
Keyword(s):  
Explicit Formulas ◽  
Gaussian Functions ◽  
Molecular Integrals

scholarly journals Molecular Integrals Evaluated over Contracted Gaussian Functions

2005 ◽  
Vol 4 (4) ◽  
pp. 165-174 ◽  
Author(s):  
Hiroaki HONDA ◽  
Shigeru OBARA
Keyword(s):  
Gaussian Functions ◽  
Molecular Integrals

Evaluation of Molecular Integrals in a Mixed Gaussian and Plane-Wave Basis by Means of the Faddeeva Function and Its Derivatives

1998 ◽  
Vol 63 (8) ◽  
pp. 1264-1284 ◽  
Author(s):  
Petr Čársky ◽  
Tomáš Reschel
Keyword(s):  
Wave Function ◽  
Plane Wave ◽  
Electron Scattering ◽  
Polyatomic Molecules ◽  
Explicit Formulas ◽  
Molecular Integrals

We present formulas for two-electron free-free exchange integrals and integrals with three Gaussians and one plane-wave function that are required in calculations of electron scattering by polyatomic molecules. The formulas of integrals with p- and d-type Gaussians were obtained by differentiation of the fundamental integrals (sk'|sk) and (ss|sk) that contain s-type Gaussians only and that may be evaluated by means of the Faddeeva function w. Explicit formulas are given for the two types of integrals in the spd Gaussian basis.

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