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Published August 1969 | public
Journal Article

The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions

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.

Additional Information

© 1969 Published by Elsevier B.V. Received 10 June 1969. Partially supported by a grant (GP-6965) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3868.

Additional details

Created:
August 19, 2023
Modified:
October 18, 2023