Polarizability Derivatives and Raman Spectra

Calculations of polarizability derivatives by the egrad program use the same specifications in the $scfinstab data group as polarizability calculations by escf.

$scfinstab polly

specifies derivatives of the static polarizability, while

$\parbox{0.5\textwidth}{\raggedright\texttt{\$scfinstab dynpol} \textit{unit \\ frequency} \\ }$

requests derivatives of the dynamical polarizability at the given frequency. Note that, unlike polarizability calculations, multiple frequencies are not allowed. Polarizability derivatives have to be projected onto vibrational normal modes to obtain Raman intensities, see Chapter 11 for further details.