Approximate second-order SCF convergence for spin unrestricted wavefunctions

Neese, Frank

doi:10.1016/S0009-2614(00)00662-X

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Approximate second-order SCF convergence for spin unrestricted wavefunctions

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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: https://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.