Next: Second-order Møller-Plesset Perturbation Theory
Up: How to Perform
Previous: Excited State Force Constant
Calculations of polarizability derivatives by the egrad program
use the same specifications in the
Polarizability Derivatives and Raman Spectra
$scfinstab data group
as polarizability calculations by escf.
specifies derivatives of the static polarizability, while
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 10
for further details.