This program is intended to take an output file from
an electronic structure calculation and create a spectrum
for comparison with experimental data.
If this website is used to generate images for a publication or presentation, the authors would greatly appreciate the inclusion of this citation:
Leverentz-Culp, H. R.; West, J. K. Quick-QM-Spectra (QQMS):
A Website for the Visualization of Spectra and Molecules from the
Output of Free Open-Source Electronic Structure Programs
J. Chem. Educ. 2025 102(4), 1709-1716.
DOI:
10.1021/acs.jchemed.4c01547
Simply click on the blue button below to select your
output file.
Set Desired Resolution
In the space below, please specify the full width at half height
(fwhh) of the spectrum. This number adjusts the width of the
peaks on the spectrum.
- a higher value will yield wider peaks
- a lower value yields narrower peaks
The default values of fwhh are:
- 50 for IR spectra
- 50 for UV/Vis spectra
- 10 for Raman spectra
Set Desired Lineshape
In the dropdown menu below, please specify the desired lineshape,
either Lorentzian (default) or Gaussian.
- Lorentzian lineshapes typically are best for spectra
of gas-phase samples.
- Gaussian lineshapes typically are best for spectra of solid-phase samples.
- Spectra from liquid-phase samples have both Lorentzian and Gaussian character.
Set Values for Scaling to Comparison Spectrum
If you have an experimental (or another theoretical) spectrum to which
the spectrum in this output file should be compared, please specify
the maximum and minimum y-axis values of the comparison spectrum here
(y-axis values are usually Intensity, % Transmittance, or Absorbance):
Set Desired Laser Excitation Wavelength (only applies to Raman spectra)
In the space below, please specify the wavelength of the
laser light used to excite the sample.
The default value is 1064 nm.