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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. [48], electronic circular dichroism (ECD)   as described in Ref. [49], and Raman Optical Activity (ROA)   as described in Ref. [22].

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 .





Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997