The Hartree-Fock method with orthogonality restrictions for doubly excited and ionized states

Glushkov, V. N.; Mogilevskaya, N. V.

doi:10.1134/s0030400x13020100

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Spectroscopy Of Atoms and Molecules1

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2015

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“…The experience of such calculations shows that the minimum is provided by the choice = ; i.e., all occupied molecular orbitals (MO) of the αcluster for the ES should be orthogonal to the α-spin highest occupied molecular orbital (HOMO) of the ground state. Therefore, we make the replacement and orthogonality requirement (11) becomes (12) Note that the requirements are easily generalized to the case of doubly excited states [28] and the "hole" states obtained by exciting (removing) electrons from inner shells (for example, the K-shell [29][30][31]). Requirement (12) can also be extended to higher ESs.…”

Section: Spectroscopy Of Atoms and Moleculesmentioning

confidence: 99%

Orthogonality of determinant functions in the Hartree-Fock method for highly excited electronic states

Glushkov

2015

Opt. Spectrosc.

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Specific features of application of the Hartree−Fock method with the orthogonality restrictions proposed earlier (V. N. Glushkov, Chem. Phys. Lett. 287, 189 (1998)) to calculations of energies of highly excited electronic states of the same symmetry are studied. Different schemes are discussed that allow one to avoid the variational collapse in constructing determinant wave functions for excited states. The accuracy of the method is demonstrated for the example of calculation of more than 30 excited states of He and Li atoms.

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