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The incorporation of quadratic convergence into open-shell self-consistent field equations

✍ Scribed by William J. Hunt; William A. Goddard III; Thom H. Dunning Jr.

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 493 KB
Volume: 6
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)80202-0

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✦ Synopsis

The quadratically convergent approach.to solving the correct SW equations for generai open-sheIL systems (with orthogonal orbitals..'i,e., multiconfiguration-SCF or Hattree-Fock} is derived and used to discuss other less complicated a Hz0 ZIAl [(lal)2 (2a# (lbl)2 (lJ~2) 8 proaches. Representative calculations on He ZlS[(Ls) (2s)J and (3al) (4al)] are reported.

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