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Proof of a conjecture by Dacre on the symmetry of two-electron integrals

✍ Scribed by L.J. Schaad; D.J. Wilson; B.A. Hess Jr.; P. Čársky

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
169 KB
Volume
105
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES

Gaussian expansions of orbital products
Gaussian expansions of orbital products for the evaluation of two-electron integrals
✍ P.D. Dacre; M. Elder 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 299 KB

A method is described for evaluating multicenter integrals over contrscted gaussim-trye orbit& by Use of gaussian expansion Of orbital products. The expansions are determined by the method of nonlinear least swares with constraints. There ia no restriction tipon the symmetry of the orbital product

The orbital-product expansion method for
The orbital-product expansion method for the evaluation of two-electron integrals applied to a calculation on MnO4−
✍ P.D. Dacre; M. Elder 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 334 KB

A previously described method for the evaluation of multi-centre integrah using gaussian function expansions of orbital products is rigorously tested. The ground state of the permarqanate ion was studied by an ab iaitio SCP MO ulculetion using a minimal basis set of contracted geussian functions of