Variable bases in SCF MO calculations

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Abstract

Explicit expression derived for the first, second and third derivatives of the SCF energy with respect to parameters which can be contained both in the one electron part of the Hamiltonian and explicity in the basis functions. Several useful applications are proposed. © 1970.

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Moccia, R. (1970). Variable bases in SCF MO calculations. Chemical Physics Letters, 5(5), 260–264. https://doi.org/10.1016/0009-2614(70)85134-X

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