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UV Vis Spectrum Tool

Tony Schaefer edited this page Sep 4, 2021 · 3 revisions

The UV/Vis Spectrum Tool can produce Boltzmann-weighted spectra for ground state excitations. These excitations can be computed using methods such as TD-DFT, EOM-CC, or ADC. Several presets for jobs that can produce UV/vis data can be found in this preset file for SEQCROW's QM Input Builder tool. Note that solvent corrections to excited state energies for ORCA jobs with %mdci DoSolv true end is not parsed in the current version of SEQCROW (1.2.2).

On the first tab (components), you choose what molecules and conformers comprise the sample you are simulating. The ratio of different molecules is determined using the "ratio" option. Conformers in a molecule group are Boltzmann-weighted using the energy specified at the bottom of the tab (free, enthalpy, etc.). A separate file can be used to supply the electronic energy for the Boltzmann weighting. Frequency files are not required for Boltzmann weighting based on electronic energy.

The second tab (plot) shows the spectrum, and also allows you to choose which type of spectrum to look at (UV/vis or ECD - availability depends on what is parsed from the files). Items that specify "dipole velocity" indicate that the dipole velocity formulation was used to compute the intensities.

Settings to change the appearance of the simulated spectrum are on the third tab (plot settings). This lets you choose the peak broadening and width, shift the excitation energies, or use eV as the units on the x-axis.

Data from a CSV file can be added to the plot from the "plot experimental data" tab.

The last tab allows you to plot specific sections of the x-axis. You can add any number of sections, defined by a minimum and maximum wavelength or excitation energy in eV.