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Approximate second-order SCF convergence for spin unrestricted wavefunctions

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Neese, F. (2000). Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters, 325(1-3), 93-98. doi:10.1016/S0009-2614(00)00662-X.


Cite as: http://hdl.handle.net/21.11116/0000-0007-F28B-B
Abstract
A variable metric second-order self-consistent field (SOSCF) method for spin unrestricted wavefunctions is described. The convergence properties of this method are comparable to that of the analogous method for the closed-shell case. Illustrative calculations at the Hartree–Fock level are used to document differences to previous implementations and the efficiency of the procedure.