Assuming the Born-Oppenheimer approximation for molecular wavefunctions satisfies the Hellmann-Feynman theorem, Rayleigh-Schrödinger perturbation theory is employed to develop an analytic formula for derivatives of expectation values and second-order properties with respect to nuclear coordinates.
Analytic geometrical derivatives of second-order molecular properties from perturbation theory / Lazzeretti, Paolo; R., Zanasi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 135:(1987), pp. 571-575. [10.1016/0009-2614(87)85213-2]
Analytic geometrical derivatives of second-order molecular properties from perturbation theory
LAZZERETTI, Paolo;
1987
Abstract
Assuming the Born-Oppenheimer approximation for molecular wavefunctions satisfies the Hellmann-Feynman theorem, Rayleigh-Schrödinger perturbation theory is employed to develop an analytic formula for derivatives of expectation values and second-order properties with respect to nuclear coordinates.
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