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Inequalities for electron repulsion integrals

✍ Scribed by Andrzej Okniński

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
229 KB
Volume
27
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES

Inequalities For Electron Repulsion Inte
Inequalities For Electron Repulsion Integrals
✍ James D. Power; Russell M. Pitzer 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 486 KB

We derive a number of inequalities which must be satisfied by the interelectron repulsion integrals occurring in quantum mechanical calculations. These inequalities are valid for any type of basis functions or orbitals. They can be useful in testing computer programs which evaluate these integrals.

New algorithm for electron repulsion int
New algorithm for electron repulsion integrals oriented to the general contraction scheme
✍ Takeshi Yanai; Kazuhiro Ishida; Haruyuki Nakano; Kimihiko Hirao 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 204 KB

An algorithm for computing electron repulsion integrals ERIs oriented to the general contraction scheme is presented. The accompanying coordinate expansion Ž . ACE method of Ishida is utilized to derive an efficient algorithm. The performance Ž . 2 estimated with the floating-point operation FLOP c

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Inter-electron repulsion integrals for three-open-shell configurations in cubic symmetry
✍ B. Bird; C. Daul; P. Day 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 786 KB

Molecules ofhigh symmetry containing incompletely filled University of Belfast, N. Ireland (see application form in electronic shells, such as transition metal complexes, have this issue) excited states whose energies are determined by differences in one-electron orbital energies and changes in elec