oct-infrared_spectrum

NAME

oct-infrared_spectrum - Infrared spectrum obtained from the dipole moment

SYNOPSIS

DESCRIPTION

This utility reads the time-dependent dipole from the td.general/multipoles file, applies a sinc envelope, removes the DC component, and performs a Fourier transform. The workflow is similar to oct-propagation_spectrum , but the frequency axis is written in cm^-1.

At the end, the code produces td.general/infrared .

The input file inp must be present in the running directory. The utility honours the variables PropagationSpectrumStartTime, PropagationSpectrumEndTime, PropagationSpectrumEnergyStep, and PropagationSpectrumMaxEnergy. By default the spectrum is produced up to 10000 cm^-1.