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On the Nature of Unrestricted Orbitals in Variational Active Space Wave Functions

✍ Scribed by Beran, Gregory J.; Head-Gordon, Martin

Book ID: 126852674
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 126 KB
Volume: 110
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp061814q

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## Abstract It is pointed out that if a many‐electron antisymmetric wave function is expanded as a sum of spin‐product functions, each multiplied by a function of coordinates, the resulting functions of coordinates have many of the same useful features found with the symmetric and antisymmetric fun