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Direct Perturbation Theory using Energy Gradients

DIRECT PERTURBATION THEORY USING ENERGY GRADIENTS OR FINITE PERTURBATIONS... [Pg.749]

The calculation of the has been implemented at different levels of theory in several computer codes of widespread use. The HFF, APT and AAP tensors, as derivatives of energies and wave functions with respect to the proper perturbations, can be evaluated using either numerically (finite differences of gradients) or directly, analytically. Software packages that are capable of VCD spectra calculations are available commercially. Here, we present, in alphabetical order, the most popular software packages implementing analytical derivatives in the calculations of the HHF, APT and AAP tensors (a) Amsterdam Density Functional, ADF [103] (b) CADPAC [104] (c) DALTON [105] and (d) GAUSSIAN, G03, G09 release [106, 107]. [Pg.466]

See other pages where Direct Perturbation Theory using Energy Gradients is mentioned: [Pg.628]    [Pg.186]    [Pg.111]    [Pg.314]    [Pg.243]    [Pg.1176]    [Pg.152]    [Pg.879]   
See also in sourсe #XX -- [ Pg.749 ]



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