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Cusp conditions for natural functions
Uppsala University, Disciplinary Domain of Science and Technology, Faculty of Mathematics and Science.
1971 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 9, no 5, 365-368 p.Article in journal (Refereed) Published
Abstract [en]

The Kato electron-nucleus ( Coulomb) and electron-electron ( correlation} cusp conditions are shown to be satisfied by the natural p-particle functions for atomic states. In particular, a necessary anti sufficient condition that a wave function satisfy the Coulomb cusp constraint is that ita occupied natural spin orbitals do. Similarly a wave function will satisfy the correlation cusp constraint if and only if its occupied natural spin geminals are 60 constrained. These may be exploited in the construction OF variational wave functions.

Place, publisher, year, edition, pages
1971. Vol. 9, no 5, 365-368 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-180481DOI: 10.1016/0009-2614(71)80244-0ISI: 000203004600001OAI: oai:DiVA.org:uu-180481DiVA: diva2:550556
Available from: 2012-09-07 Created: 2012-09-07 Last updated: 2012-09-07Bibliographically approved

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