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Calculation of optical and Raman properties

This chapter describes the calculation of different optical properties which have been implemented in the DALTON program system. This includes properties related to different kinds of circular dichroism, more specifically vibrational circular dichroism (VCD) as described in Ref. [78], electronic circular dichroism (ECD) as described in Ref. [79], Raman Optical Activity (ROA) as described in Ref. [42], and optical rotation [80,81].

By default all calculations of optical properties are done with the use of London atomic orbitals in order to enhance the basis set convergence as well as to give the correct physical dependence on the gauge origin.



Subsections

Dalton Manual - Release 1.2.1