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

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Title:Evaluation of Molecular Integrals in a Mixed Gaussian and Plane-Wave Basis by Means of the Faddeeva Function and Its Derivatives
Creators:
Čársky, Petr
Reschel, Tomáš
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 63, 8, pp. 1264-1284
Uncontrolled Keywords:Two-electron integrals, Electron scattering, Exchange free-free integrals, Hybrid integrals, <i>Ab initio</i> methods, Quantum chemistry

Abstract

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 (<i>sk'</i>|<i>sk</i>) and (<i>ss</i>|<i>sk</i>) that contain s-type Gaussians only and that may be evaluated by means of the Faddeeva function <i>w</i>. Explicit formulas are given for the two types of integrals in the spd Gaussian basis.

Title:Evaluation of Molecular Integrals in a Mixed Gaussian and Plane-Wave Basis by Means of the Faddeeva Function and Its Derivatives
Creators:
Čársky, Petr
Reschel, Tomáš
Uncontrolled Keywords:Two-electron integrals, Electron scattering, Exchange free-free integrals, Hybrid integrals, <i>Ab initio</i> methods, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:63
Number:8
Page Range:pp. 1264-1284
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19981264UNSPECIFIED
ID Code:1379
Item Type:Article
Deposited On:06 Feb 2009 17:09
Last Modified:06 Feb 2009 16:09

Citation

Čársky, Petr; Reschel, Tomáš (1998) Evaluation of Molecular Integrals in a Mixed Gaussian and Plane-Wave Basis by Means of the Faddeeva Function and Its Derivatives. Collection of Czechoslovak Chemical Communications, 63 (8). pp. 1264-1284. ISSN 0010-0765

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