Serge Gorelsky || FAQ | AOMix | AOMix-FO | SWizard
SWizard is a user-friendly program for postprocessing of spectral data. A spectrum is convoluted as a sum of Gaussian, Lorentzian, or pseudo-Voigt functions.
For UV-Vis spectra, the program reads excitation energies and oscillator strengths directly from output files and produces electronic spectra of molecules in the ASCII data format.
For IR/Raman spectra, the program reads the vibrational frequencies and intensities directly from Gaussian or "free-format" files and produces vibrational spectra of molecules in the ASCII data format.
The generated SWizard data files can be readily imported to Excel, JPlot, KaleidaGraph, Origin, Quattro Pro, SigmaPlot or any other similar programs.
Here is the electronic spectrum of CrF6 as calculated by TD-DFT using the B3LYP functional with the LanL2DZ basis set. The graph of the spectrum convoluted using SWizard is presented in this figure. In addition, SWizard generates a file with assignments of electronic transitions (Gaussian 98/03/09 and HyperChem output files only). The assigment column contains the principal electronic excitations (HOMO->LUMO, HOMO-1->LUMO, etc.), which contribute to the excited state wavefunctions, and their percentage contributions.
See examples of the electronic spectra generated using SWizard in the following publications:
- J. Am. Chem. Soc. 2006, 128, 16452-16453 [Full text] (Figure 2)
- Inorganic Chemistry 2005, 44, 4947-4960 [Full text] (Figure 9)
- Structure & Bonding 2003, 107, 77-114 [Full text].
- Canadian J. of Analytical Sciences and Spectroscopy 2003, 48 (1), 93-105 (Figures 4-6, Tables 5-7) [Full text]
- Coord. Chem. Rev. 2002, 230, 97-105 (Figures 4, 5).
- J. Organomet. Chem. 2001, 635, 187-196 [Full text] (Figures 2-5)
How to run the program:
To process an output file (for example, hyperchem.log), execute the following line in a command prompt (MS Windows: 1. Click on the Start button; 2. Select the Run option from the menu; 3. Type the cmd command and click on the OK button) from the SWizard directory where the SWizard program and the output file are placed:
The UV-Vis spectra (or IR/Raman spectra) were calculated using the SWizard program, revision 5.0 [1,2], using the (Gaussian/Lorentzian/pseudo-Voigt) model. The half-bandwidths, D1/2,I, were taken to be equal to ... cm-1.
- S. I. Gorelsky, SWizard program, http://www.sg-chem.net/, University of Ottawa, Ottawa, Canada, 2013.
- S. I. Gorelsky, A. B. P. Lever, J. Organomet. Chem. 2001, 635, 187-196.