usage: plotAverageUVVis.py [-h] [-o OUTFILE]
[-t {transmittance,transmittance-velocity,uv-vis,uv-vis-velocity,ecd,ecd-velocity}]
[-u] [-ev]
[-p {pseudo-voigt,gaussian,lorentzian,delta}]
[-m VOIGT_MIXING] [-fwhm FWHM] [-s POINT_SPACING]
[-ss SCALAR_SCALE] [-l LINEAR_SCALE]
[-q QUADRATIC_SCALE] [-sc CENTERS] [-sw WIDTHS]
[-r RANGES] [-fw FIG_WIDTH] [-fh FIG_HEIGHT]
[-csv EXP_DATA [EXP_DATA ...]]
[-w {electronic,zero-point,enthalpy,free,quasi-rrho,quasi-harmonic}]
[-freq FREQ_FILES [FREQ_FILES ...]]
[-sp SP_FILES [SP_FILES ...]] [-temp TEMPERATURE]
[-w0 W0] [-rx]
files [files ...]
plot Boltzmann-averaged UV/vis spectrum
positional arguments:
files TD-DFT or EOM job output files
optional arguments:
-h, --help show this help message and exit
-o OUTFILE, --output OUTFILE
output destination
if the file extension is .csv, a CSV file will be written
Default: show plot
-t {transmittance,transmittance-velocity,uv-vis,uv-vis-velocity,ecd,ecd-velocity}, --plot-type {transmittance,transmittance-velocity,uv-vis,uv-vis-velocity,ecd,ecd-velocity}
type of plot
Default: uv-vis-velocity
-u, --transient use transient excitation data
-ev, --electron-volt use eV on x axis instead of nm
-s POINT_SPACING, --point-spacing POINT_SPACING
spacing between each x value
Default: a non-uniform spacing that is more dense near peaks
-fw FIG_WIDTH, --figure-width FIG_WIDTH
width of figure in inches
-fh FIG_HEIGHT, --figure-height FIG_HEIGHT
height of figure in inches
-csv EXP_DATA [EXP_DATA ...], --experimental-csv EXP_DATA [EXP_DATA ...]
CSV file containing observed spectrum data, which will be plotted on top
frequency job files should not come directly after this flag
-rx, --rotate-x-ticks
rotate x-axis tick labels by 45 degrees
peak options:
-p {pseudo-voigt,gaussian,lorentzian,delta}, --peak-type {pseudo-voigt,gaussian,lorentzian,delta}
function for peaks
Default: gaussian
-m VOIGT_MIXING, --voigt-mixing VOIGT_MIXING
fraction of pseudo-Voigt that is Gaussian
Default: 0.5
-fwhm FWHM, --full-width-half-max FWHM
full width at half max. of peaks
Default: 0.5 eV
scale energies (in eV):
-ss SCALAR_SCALE, --scalar-shift SCALAR_SCALE
subtract scalar shift from each excitation
Default: 0 (no shift)
-l LINEAR_SCALE, --linear-scale LINEAR_SCALE
subtract linear_scale * energy from each excitation
Default: 0 (no scaling)
-q QUADRATIC_SCALE, --quadratic-scale QUADRATIC_SCALE
subtract quadratic_scale * energy^2 from each excitation
Default: 0 (no scaling)
x-centered interruptions:
-sc CENTERS, --section-centers CENTERS
split plot into sections with a section centered on each of the specified values
values should be separated by commas
-sw WIDTHS, --section-widths WIDTHS
width of each section specified by -sc/--section-centers
should be separated by commas, with one for each section
x-range interruptions:
-r RANGES, --ranges RANGES
split plot into sections (e.g. 200-350,400-650)
energy weighting:
-w {electronic,zero-point,enthalpy,free,quasi-rrho,quasi-harmonic}, --weighting-energy {electronic,zero-point,enthalpy,free,quasi-rrho,quasi-harmonic}
type of energy to use for Boltzmann weighting
Default: quasi-rrho
-freq FREQ_FILES [FREQ_FILES ...], --frequency-files FREQ_FILES [FREQ_FILES ...]
frequency jobs to use for thermochem
-sp SP_FILES [SP_FILES ...], --single-point-files SP_FILES [SP_FILES ...]
single point energies to use for thermochem
Default: TD-DFT energies from INFILES
-temp TEMPERATURE, --temperature TEMPERATURE
temperature (K) to use for weighting
Default: 298.15
-w0 W0, --frequency-cutoff W0
cutoff frequency for quasi free energy corrections (1/cm)
Default: 100 cm^-1