GaussFreq 2003

 

GaussFreq 2003 is a program for extracting and manipulating the normal mode vibrational frequencies calculated by means of the Gaussian 92/94/98/03 package.

GaussFreq is a major revision of the previously reported Tabfreq and Genera:

M. C. Aragoni, M. Arca, A. J. Blake, F. A. Devillanova, W.-W. du Mont, A. Garau, F. Isaia, V. Lippolis, G. Verani, C. Wilson, Angew. Chem. Int. Ed., 40, 4229-4232 (2001).

and

M. C. Aragoni, M. Arca, F. A. Devillanova, J. Ferraro, F. Isaia, F. Lelj, V. Lippolis, G. Verani, Can. J. Chem., 79, 10, 1483-1491 (2001).


 Features:

 

  • Friendly window-based interface– Works with up to 500 frequencies
  • Automatically applies user-defined scaling factor (in the range 0.800-1.000)
  • Generates simulated spectra based on the calculated frequencies using Gaussian spectral shape
  • Saves the spectra as absorbance, normalised absorbance, relative transmittance percent, relative transmittance ordinate scale
  • Saves the matrix of the constituent peaks into a single file
  • Exported files can be directly read with spreadsheet programs such as Microsoft Excel or OpenOffice
  • Looks for and lists imaginary frequencies

 

 

Platform: Gaussfreq 2003 was developed using the RapidQ Basic. It is distributed as an executable binary for Win32 platforms (Windows NT, Windows 2000, Windows XP). The Win32 console version is also included in the downloadable file. The program can be used under Linux with CodeWeaver CrossOver Office (see Installation).

Licence: Gaussfreq 2003 is distributed as freeware.

Download: The win32 version of Gaussfreq 2003 can be downloaded free of charge at the address:ftp://dipcia.unica.it/pub/software/win/gaussfreq_2003/gaussfreq2003.zip

Installation: For Microsoft Windows operating systems, simply unpack the zipped file containing:– the WinGaussFreq03.exe executable file– the myp.mrc data file– a readme.txt file.

For Linux OS proceed as follows:

– install CodeWeaver CrossOver Office– create a directory under your user area with mkdir $HOME/WinGaussFreq– unpack the WinGaussFreq zipped file into the above directory– create with any editor (pico, nano, gedit) a script file named Gaussfreq.sh made like this:

cd $HOME/WinGaussFreq/opt/cxoffice/bin/wine ./WinGaussFreq03.exe

– Make the script executable with chmod +x Gaussfreq.sh– Include $HOME/WinGaussFreq in your $PATH and/or create a link in your desktop manager.

Citation: Please cite GaussFreq as:M. Arca, GaussFreq 2003, http://dipcia.unica.it/gaussfreq, Università degli Studi di Cagliari, 2003 .

Contact: GaussFreq 2003 is distributed without any warranty. For any doubt or information, please contact me at marca@unica.it.

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