gar2ped announcement



 GAR2PED, a Gaussian 94 output postprocessing utility written
          by J.M.L. Martin and C. Van Alsenoy
          Email: comartin #*at*# wicc.weizmann.ac.il
                 alsenoy #*at*# 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
 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 #*at*# wicc.weizmann.ac.il
    alsenoy #*at*# uia.ua.ac.be