6.4.1.4.11. spectrumΒΆ

Convolutes singlet spectrum with gaussian or lorentzian function The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name

Default Value

Description

Valid Input

input

OPTIONAL

orbfile to read from, otherwise use job_name

output

OPTIONAL

ASCII output filename, if not given use job_name

job_name

system

Input file name without extension, also used for intermediate
files

fwhm

0.2

peak width in eV

float+

lower

0.0

lower bound of spectrum in eV

float+

upper

3.5

upper bound of spectrum in eV

float+

points

100

datapoints between upper and lower to calculate

int+

type

energy

print put energy/wavelength (eV/nm)

energy
wavelength

minexc

0

lowest exciton to include in spectrum

int+

maxexc

10000

highest exciton to include in spectrum

int+

shift

0.0

shift spectrum by amount of eV

float+

Note

An xml file containing the defaults for the spectrum calculator can be created via -p spectrum -o FILENAME command line options `