General formulae for analytic derivatives with respect to nuclear positions and velocities of an electronic wavefunction satisfying the Hellmann-Feynman theorem and of its expectation values are given. Sum rules fulfilled by the derivatives of the expectation value of an arbitrary electronic operator are discussed.
Rototranslational sum rules for geometrical derivatives of expectation values / Lazzeretti, Paolo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 160:(1989), pp. 49-54. [10.1016/0009-2614(89)87554-2]
Rototranslational sum rules for geometrical derivatives of expectation values
LAZZERETTI, Paolo
1989
Abstract
General formulae for analytic derivatives with respect to nuclear positions and velocities of an electronic wavefunction satisfying the Hellmann-Feynman theorem and of its expectation values are given. Sum rules fulfilled by the derivatives of the expectation value of an arbitrary electronic operator are discussed.
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