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Inequalities For Electron Repulsion Integrals

โœ Scribed by James D. Power; Russell M. Pitzer

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
486 KB
Volume
24
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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. Integral approximations used in semi-empiricat methods should be consistent with these inequalities.

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