The generalized SCF transition operator

Firsht, D.; Pickup, Barry T.; McWeeny, R.

doi:10.1016/0301-0104(78)85062-9

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B To Calculations On Ne [ 1611

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Cited by 10 publications

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“…The measures found necessary for producing convergence in this case while not directly relevant to the present discussion are taken up in Ref. [16].…”

Section: B To Calculations On Ne [ 161mentioning

confidence: 99%

On convergence in many‐shell SCF theory

Firsht¹,

Pickup²

1977

Int J of Quantum Chemistry

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4bstractsThe effect of damping factors on convergence to general stationary solutions in many-shell SCF theory is discussed using a first order perturbation analysis. Their bearing on the maximum overlap criterion is examined and a comparison made with Hartree damping. Examples are drawn from numerical experience with hole state and transition operator calculations, some of which lead to saddle point stationary conditions.

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“…The measures found necessary for producing convergence in this case while not directly relevant to the present discussion are taken up in Ref. [16].…”

Section: B To Calculations On Ne [ 161mentioning

confidence: 99%