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- Smith, V. H., Jr.Uppsala universitet,Matematisk-naturvetenskapliga fakulteten (author)
Cusp conditions for natural functions
- Article/chapterEnglish1971
Publisher, publication year, extent ...
- Elsevier BV,1971
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:uu-180481
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-180481URI
- https://doi.org/10.1016/0009-2614(71)80244-0DOI
Supplementary language notes
- Language:English
- Summary in:English
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Notes
- 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.
Subject headings and genre
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
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- Uppsala universitetMatematisk-naturvetenskapliga fakulteten (creator_code:org_t)
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- In:Chemical Physics Letters: Elsevier BV9:5, s. 365-3680009-26141873-4448
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