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

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

61 Citations (Scopus)

Résumé

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.

langue originale	Anglais
Pages (de - à)	147-151
Nombre de pages	5
journal	Chemical Physics Letters
Volume	6
Numéro de publication	3
Les DOIs	https://doi.org/10.1016/0009-2614(70)80202-0
état	Publié - 1 août 1970
Modification externe	Oui

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10.1016/0009-2614(70)80202-0

Contient cette citation

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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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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.

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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.

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

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

M3 - Article

AN - SCOPUS:0344754331

SN - 0009-2614

VL - 6

SP - 147

EP - 151

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

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

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