Titlebook: Geometrical Derivatives of Energy Surfaces and Molecular Properties; Poul J?rgensen,Jack Simons Book 1986 D. Reidel Publishing Company, Do

FARCE

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書目名稱Geometrical Derivatives of Energy Surfaces and Molecular Properties被引頻次




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書目名稱Geometrical Derivatives of Energy Surfaces and Molecular Properties讀者反饋




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Calculus

Frisky

ABOUT

cleaver

語源學(xué)

MCSCF Analytical Energy Derivatives Using a Response Function Approach,Using the response function approach it is shown how the formal expressions may be derived for the MCSCF molecular gradient and Hessian.

語源學(xué)

節(jié)省

MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods,A general theory of differentiation of the energy with respect to many variables is introduced. One of these variables may be the electron correlation parameter introduced in Moller-Plesset theory. Cross derivatives then lead to expressions for the effect of correlation on various physical properties of molecules.

積云

The Calculation of Dipole Moment and Polarizability Derivatives with SCF Wavefunctions,The techniques required for the evaluation of dipole moment and polarizability derivatives are discussed. Several alternative formulae are given for the polarizability derivatives.

CLAMP

Geometrical Derivatives of Frequency-Dependent Properties,Response functions and susceptibilities through third order have been developed. Geometrical derivatives relevant for Raman- and hyper-Raman spectroscopy are obtained. The derivatives of one- and two- photon transition matrix elements are derived. Direct MCSCF techniques can be invoked to calculate the derivatives.