FCART Version 7.0

Software to Predict and Analyze Infrared and Raman Spectra

William B. Collier, Ph.D., Professor of Chemistry

Department of Biology and Chemistry

Oral Roberts University, Tulsa, Oklahoma  74171, USA  

wcollier@oru.edu  918-495-6927

What is FCART?  FCART is a Windows (2000, XP, 7) program that applies the SQM method of Peter Pulay and co-workers1 to molecular orbital calculated force constant matrices and finds scaled vibrational frequencies, intensities and other spectroscopic information for a molecule.  The user supplies the Molecular Orbital Calculation program.  FCART2 interfaces with several computational chemistry programs (Gaussian, GAMESS, others) to automatically generate the necessary input file, visually displaying the molecule, the vibrational modes, PEDs, the SQM scaled infrared and Raman spectrum with user selected bandwidth and resolution for export.

FCART includes a text editor, molecule display, display and animations of modes, display of calculated IR and Raman spectra, link-correlate-resolve calculated spectrum with experimental spectrum and chosen calculated vibration, PED’s, depolarization ratios, create spectrum files for import into other software, help manual, other features useful to the professional spectroscopist.  The process of creating a calculated spectrum takes a few minutes and mouse clicks from a pre-calculated computation chemistry program archive file.  Pre-determined SQM scale factors are programmed in and can be changed and refined.

Free download for research and educational use. Commercial use contact author.

FCART 7.0 SQM Scale Factors available for:   B3LYP/6-31G(d); B3LYP/6-31G(d,p); B3LYP/6-31G+(d,p); B3LYP/6-31G++(d,p); B3LYP/6-311G(d); B3LYP/6-311G(d,p); B3LYP/6-311G+(d,p); B3LYP/6-311G++(d,p); B3LYP/6-311G(2d,p); B3LYP/6-311G++(df,p); B3LYP/6-311G++(2d,p); B3LYP/6-31G; B3LYP/6-311G; AM1 semi-emp; dnp/gga Dmol numeric

 

 

1 P. Pulay, G. Fogarasi, F. Pang, J. E. Boggs, J. A. C. S. 101 (1979) 2550.

2 C. R. Legler, N. R. Brown, R. A. Dunbar, M. D. Harness, K. Nguyen, O. Oyewole, W. B. Collier*, Scaled Quantum Mechanical Scale Factors for Vibrational Calculations using Alternate Polarized and Augmented Basis Sets with the B3LYP Density Functional Calculation Model, Spectrochimica Acta Part A 145 (2015) 15-24.

 

 

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