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Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculations

✍ Scribed by Hans Horn; Horst Weiß; Marco Háser; Michael Ehrig; Reinhart Ahlrichs

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
490 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

The definition and implementation of a rigorous two-electron integral bound based on Schwarz' inequality both for gradient and hessian calculations is presented. Tests demonstrate the advantages of this easily implemented and effective bound.

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Molecular symmetry andab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals
✍ Cao, Xiaoping; Wang, Yan 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 168 KB 👁 1 views

The product of two Gaussians having different centers is itself a one-center Gaussian, thus multicenter integrals with a Cartesian Gaussian basis can be reduced to one-center integrals. Recurrence relations for overlap integrals and Ž . electron repulsion integrals ERIs are derived at these centers.