The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions
William J. Hunt, Thom H. Dunning Jr., William A. Goddard III
1969Chem. Phys. Lett., 3(8), 606-610121cited
Abstract
We propose an alternative to the coupling operator approach for the solution of the self-consistent field equations containing off-diagonal Lagrange multipliers. This method involves a transformation of the basis set after formation of the Hamiltonian matrices and leads to considerable simplification in the equations to be solved, reducing the homogeneous equations to pseudo-eigenvalue form. Typical results are reported for the lowest ^2A_1 state of H_2O^+ and the lowest ^3A_1 excited states of H_2O.
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Hunt, W. J., Jr., T. H. D., & III, W. A. G. (1969). The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions. *Chem. Phys. Lett.*, *3*(8), 606-610. https://doi.org/10.1016/0009-2614(69)85122-5