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Published August 1, 1970 | public
Journal Article

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


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 H_2O 2^1A_1 [(1a_1)^2 (2a_1)^2 (1b_1)^2 (1b^2)_2 (3a_1) (4a_1)] are reported.

Additional Information

© 1970 Published by Elsevier B.V. Received 4 May 1970. Supported in part by a grant (GP-15423) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 4038

Additional details

August 19, 2023
October 18, 2023