GAUSTOOL is a set of C-shell scripts that manipulate GAUSSIAN output
file by extracting cartesian coordinates in XMOL's XYZ format or Z-matrix
parameters. The description for each script are as follows:
gausout - to extract cartesian coordinates from GAUSSIAN output files
(require the countatom program)
Usage: gausout filename [filenames...]
goptout - to extract the convergency values from GAUSSIAN output files
(Useful in monitoring optimization)
Usage: goptout filename [filenames...]
goptpar - to extract the Z-matrix from GAUSSIAN output files
Usage: goptpar filename [filenames...]
irccoor - to extract the cartesian coordinates from a GAUSSIAN IRC
output files (require goptout, gausout, countatom, countevent,
Usage: irccoor filename [filenames...]
ircout - to extract the the Z-matrix from GAUSSIAN IRC output files
Usage: ircout filename [filenames...]
All the C-shells script use Unix utilities like: sed, grep, wc, and cut.
The programs optfout, countatom, and countevent are written in both
C and FORTRAN. The optfout.f uses the IBM's xlf FORTRAN extension getarg which
may not exist on other systems.
The Makefile is for the C programs. If you wish to use the xlf version
of the program, the Makefile.xlf is provided.
To install GAUSTOOL, first edit the Makefile to specify your system's
install program in INSTALL. On AIX system, it is /usr/ucb/install. You may
also want to specify the directory where these tools will be installed by
changing the BINDIR. The default is /usr/local/bin. After you have made the
changes, typing 'make install' will compile and install the scripts and programs
for you. If you are installing the tools in system directory, please make sure
you have privilege to do so.
I hope these tools are useful to the GAUSSIAN user community. Please
let me know what I can do to improve these tools.
Cu G. Phung, PhD.
Dept. of Chemistry
Univ. of Utah
Salt Lake City, Utah 84112