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

William J. Hunt; William A. Goddard; Thom H. Dunning

doi:10.1016/0009-2614(70)80202-0

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

William J. Hunt
, William A. Goddard
, Thom H. Dunning

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

The quadratically convergent approach to solving the correct SCF equations for general open-shell systems (with orthogonal orbitals, i.e., multiconfiguration-SCF or Hartree-Fock) is derived and used to discuss other less complicated approaches. Representative calculations on He 2¹[(1s) (2s)] and H₂O 2¹A₁ [(1a₁)² (2a₁)² (1b₁)² (1b²)₂ (3a₁) (4a₁)] are reported.

Original language	English
Pages (from-to)	147-151
Number of pages	5
Journal	Chemical Physics Letters
Volume	6
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(70)80202-0
Publication status	Published - 1 Aug 1970
Externally published	Yes

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title = "The incorporation of quadratic convergence into open-shell self-consistent field equations",

abstract = "The quadratically convergent approach to solving the correct SCF equations for general open-shell systems (with orthogonal orbitals, i.e., multiconfiguration-SCF or Hartree-Fock) is derived and used to discuss other less complicated approaches. Representative calculations on He 21[(1s) (2s)] and H2O 21A1 [(1a1)2 (2a1)2 (1b1)2 (1b2)2 (3a1) (4a1)] are reported.",

author = "Hunt, \{William J.\} and Goddard, \{William A.\} and Dunning, \{Thom H.\}",

year = "1970",

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doi = "10.1016/0009-2614(70)80202-0",

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T1 - The incorporation of quadratic convergence into open-shell self-consistent field equations

AU - Hunt, William J.

AU - Goddard, William A.

AU - Dunning, Thom H.

PY - 1970/8/1

Y1 - 1970/8/1

N2 - The quadratically convergent approach to solving the correct SCF equations for general open-shell systems (with orthogonal orbitals, i.e., multiconfiguration-SCF or Hartree-Fock) is derived and used to discuss other less complicated approaches. Representative calculations on He 21[(1s) (2s)] and H2O 21A1 [(1a1)2 (2a1)2 (1b1)2 (1b2)2 (3a1) (4a1)] are reported.

AB - The quadratically convergent approach to solving the correct SCF equations for general open-shell systems (with orthogonal orbitals, i.e., multiconfiguration-SCF or Hartree-Fock) is derived and used to discuss other less complicated approaches. Representative calculations on He 21[(1s) (2s)] and H2O 21A1 [(1a1)2 (2a1)2 (1b1)2 (1b2)2 (3a1) (4a1)] are reported.

UR - https://www.scopus.com/pages/publications/0344754331

U2 - 10.1016/0009-2614(70)80202-0

DO - 10.1016/0009-2614(70)80202-0

M3 - Article

AN - SCOPUS:0344754331

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VL - 6

SP - 147

EP - 151

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

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

Abstract

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