oct-casida_spectrum

Name CasidaSpectrumBroadening
Section Utilities::oct-casida_spectrum
Type float
Default 0.005 Ha

Width of the Lorentzian used to broaden the excitations.

Name CasidaSpectrumEnergyStep
Section Utilities::oct-casida_spectrum
Type float
Default 0.001 Ha

Sampling rate for the spectrum.

Name CasidaSpectrumMaxEnergy
Section Utilities::oct-casida_spectrum
Type float
Default 1.0 Ha

The broadening is done for energies smaller than CasidaSpectrumMaxEnergy.

Name CasidaSpectrumMinEnergy
Section Utilities::oct-casida_spectrum
Type float
Default 0.0

The broadening is done for energies greater than CasidaSpectrumMinEnergy.

Name CasidaSpectrumRotationMatrix
Section Utilities::oct-casida_spectrum
Type block
Default identity

Supply a rotation matrix to apply to the transition dipoles in generating the spectrum. The rotated atomic structure will also be output. Size of matrix must be Dimensions.