This disk contains Fortran code, sample input and sample output for
the UNIMOL package.
Theory for use of the programs is described in the text
"Theory of Unimolecular and Recombination Reactions"
by R G Gilbert and S C Smith, Blackwell Scientific Publications,
Oxford (UK) and Cambridge (Mass.), 1990.
All files ending .FOR are Fortran codes (RRKM, MAS55, MAS77, GEOM, BRW).
Files ending .DAT are sample data. Those ending with RRKM or RRK or R
are for the RRKM package. Note particularly those four labelled SMPL1RRK
through to SMPL4RRK, which are typical data sets. These four have been
used as input files for the RRKM program to produce the corresponding
input files for MASTER, denoted SMPL1MAS.DAT through to SMPL4MAS.DAT.
Files ending with GEOM or GE or G are for program GEOM. There is one
data file for program BRW, denoted BRW.DAT.
Files with ending .OUT are output for RRKM and master equation programs
for SPML1RRK through SMPL4RRK.
The instruction manual can either be obtained by writing to the authors
for the printed document, for a cost of $US20
or, for preference, as the BINHEX document (included gratis in these files)
MANUAL.HQX for the Macintosh (i.e., a text file which can be unscrambled
using the application BINHEX into the same document which we mail out
for a charge)
Compiler: your Fortran compiler must be able to use very large and small
numbers (1D100, 1D-100) and to take DEXP(-30), DEXP(+30). This is compiler-
dependent. For example, with VMS, this is done using FOR/G_FLOAT;
with SUN machines, using xlf -qdpc -qflttrap.