SWizard

Software download

SWizard is a user-friendly program (supported OS: MS Windows 2000, Windows XP) 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 98/03 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.


	SWizard can read output files from the following QC programs:

ADF2000 to ADF2006 (Scientific Computing & Modelling NV)	UV-Vis spectra
CNDO/INDO (by J.R. Reimers, U. of Sydney, Australia)	UV-Vis spectra
Gaussian 98, Gaussian 03 (Gaussian, Inc.)	UV-Vis, IR/Raman spectra
HyperChem 4.x-7.x (HyperCube, Inc.)	UV-Vis spectra
ZINDO (by M.C. Zerner, Quantum Theory Project, U. of Florida, USA; ZINDO is also available in Cerius² (Accelrys Inc.) and CAChe (CAChe Group, Fujitsu))	UV-Vis spectra
"free format" data from an ASCII file (see the manual for details)	UV-Vis, IR/Raman spectra

Here is the electronic spectrum of CrF₆ as calculated by TD-DFRT 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. 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 commant prompt from the SWizard directory where the program and the output file are placed:

swizard.exe hyperchem.log


	How to refer to the SWizard program in publications:

The UV-Vis spectra (or IR/Raman spectra) were calculated using the SWizard program, revision X.X [1], using the (Gaussian/Lorentzian/pseudo-Voigt) model. The half-bandwidths, D_1/2,I, were taken to be equal to ... cm^-1.

S. I. Gorelsky, SWizard program, http://www.sg-chem.net/, CCRI, University Of Ottawa, Ottawa, Canada, 2008.


	DOWNLOAD: SWizard software package* (works under Windows NT, Windows 2000, Windows XP and Windows Vista; correct operation cannot be guaranteed if the program is used on the other operating systems; if you are using a non-English version of Windows, please check FAQ) manual.pdf - a manual for SWizard; you need Adobe Acrobat Reader 5.0 or higher to view pdf files. * This revision will be active until January 1, 2009. In 2009, please visit this web-page and download the next revision of the software.