Excited States of H_2O using improved virtual orbitals
William J. Hunt, William A. Goddard III
1969Chem. Phys. Lett., 3(6), 414-418614cited
Abstract
A technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states. This allows a whole series of excited wavefunctions to be obtained from one calculation. This method was applied to a number of low-lying singlet and triplet excited states of H2O, and found to lead to good results.
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Hunt, W. J. & III, W. A. G. (1969). Excited States of H_2O using improved virtual orbitals. *Chem. Phys. Lett.*, *3*(6), 414-418. https://doi.org/10.1016/0009-2614(69)80154-5