spectrum

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 `