GAR2PED, a Gaussian 94 output postprocessing utility written
by J.M.L. Martin and C. Van Alsenoy
Email: comartin@wicc.weizmann.ac.il
alsenoy@uia.ua.ac.be
(0) 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)
(1) Functionality
Includes:
* normal mode animation
* isotopic substitution effect (including on IR intensities)
* potential energy distribution
* isotopic substitution assignment
* Newton-Raphson optimization steps
* APT (atomic polarizability tensor) population analysis
The present version of the program handles no heavier elements than Br.
(2) 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.
(3) 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
(4) Contact
Email for questions and problems:
comartin@wicc.weizmann.ac.il
alsenoy@uia.ua.ac.be