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Finite field calculations

Despite the large number of properties that in principle can be calculated with DALTON, it is often of interest to study the dependence of these properties under an external electric perturbation. This can be easily achieved by adding static electric fields, and thus increase the number of properties that can be calculated with DALTON.

In the next section we comment briefly on some important aspects of finite electric field calculations, and the following section describes the input for finite field calculations.



Subsections

Dalton Manual - Release 1.2.1