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The restriction of spin contamination in unrestricted Hartree Fock wave functions

✍ Scribed by T. A. Claxton; D. McWilliams


Publisher
Springer
Year
1970
Tongue
English
Weight
211 KB
Volume
16
Category
Article
ISSN
1432-2234

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## Abstract We show that spin projected unrestricted‐Hartree–Fock (PUHF) wave functions are able to well approximate some low‐lying covalent states of ring Ο€ systems. The UHF wave functions belong to either the axial or torsional spin density wave class. Their spin structures are found to be approx