GAR2PED

GAR2PED, a Gaussian 94 output postprocessing utility written by J.M.L. Martin (E-mail: comartin@wicc.weizmann.ac.il) and C. Van Alsenoy (E-mail: alsenoy@uia.ua.ac.be).

Conditions

The program may be freely distributed, as long as this happens unaltered and in its entirety, including the present notice. Published papers including work with GAR2PED should cite J.M.L.Martin and C. Van Alsenoy, GAR2PED (University of Antwerp, 1995)

Functionality

  • normal mode animation
  • isotopic substitution effect (including on IR intensities) * potential energy distribution
  • isotopic substitution assignment
  • Newton-Raphson optimization steps

The present version of the program handles no heavier elements than Br.

Building

Simply UUDecode and untar the distribution file. Then type make. That's all on most machines!

If you are compiling on a Silicon Graphics machine or another machine where the Fortran compiler uses dynamical allocation, please edit the Makefile and follow the comments.

Running

The syntax to run is easy enough:

pullarc MYFILE will scan MYFILE.log for an archive record and prompt you to ask if it is the one you want. If yes, it will write it to MYFILE.arch

gar2ped MYFILE will read MYFILE.arch and generate the following:

  • MYFILE.apt.xyz: Atomic Polarizability Tensor charges
  • MYFILE.nomos.xyz: Normal modes (as vectors)
  • MYFILE.nomo.nn.xyz: (where nn runs over all the vibrational modes) animations of the vibrational modes
  • MYFILE.xyznew: Geometry after Newton-Raphson step (useful if a frequency calculation reveals the geometry wasn't quite as optimum as you thought)

All of the above files are in XMol 1.3 (University of Minnesota) compatible format.

In addition, computed frequencies, IR intensities, potential energy distribution (this requires internal coordinate definition, the input for which is fairly self-explanatory), and the like will be written to the screen.

Additional isotopomers can be specified, for which the calculation will be repeated and, in addition, the overlap between the normal modes and those of the most abundant isotopomer will be computed. (This is useful for certain assignment issues.)

Written autumn 1995 by J.M.L. Martin and C. Van Alsenoy Incorporating some internal coordinate code written by P. Pulay

Contact:

Email: comartin@wicc.weizmann.ac.il and alsenoy@uia.ua.ac.be



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