The incorporation of quadratic convergence into open-shell self-consistent field equations
William J. Hunt, William A. Goddard III, Thom H. Dunning Jr.
1970Chem. Phys. Lett., 6(3), 147-15157cited
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 H_2O 2^1A_1 [(1a_1)^2 (2a_1)^2 (1b_1)^2 (1b^2)_2 (3a_1) (4a_1)] are reported.
Group Members
Cite this publication
Hunt, W. J., III, W. A. G., & Jr., T. H. D. (1970). The incorporation of quadratic convergence into open-shell self-consistent field equations. *Chem. Phys. Lett.*, *6*(3), 147-151. https://doi.org/10.1016/0009-2614(70)80202-0