Version 8.7 (May 2001)
The first version
Version 9.3 (January 2004)
Each scripts (*.mr) for running MULTILEVELRATE jobs are modified. The script
automatically make a scratch directory so that all intermediate files created
by MULTILEVELRATE will be put into this scratch directory which is separate
from the input files. At the end of the calculations, the MULTILEVELRATE
output files are copied from the scratch directory to the directory containing
the input files. The MULTILEVEL input and output files are moved to a directory
called MRTEMPFILES for any possible debugging. Then the temporary scratch directory
containing unnecessary intermediate files is deleted. It makes the end user
much easier to manage the input and output files by running MULTILEVELRATE
jobs through this modified script.
Input sections *MRREACT1, *MRREACT2, *MRPROD1, *MRPROD2, *MRSTART, *MRWELLR,
and *MRWELLP are added to the fu70 file in order to specify charges for each
corresponding species by the keyword CHARGE. For a MULTILEVELRATE calculation
in which the stationary points are optimized through hooks, above information
is ignored, regardless whether the species is neutral or not. When one defines
the initial geometry as an optimized structure in POLYRATE (STATUS=2) for a
charged species, this additional input of charges in fu70 is required. This
corrects a bug for charged species in the previous version.
A bug has been fixed in subroutine RSTATMR (hooks_mr.f), where a comma was
missed in a print format statement. For some compilers, this bug could generate
The input keywords "SGLV" and "MTLV" (in section *MRGENERAL of fu70) are removed.
By utilizing the summary file (ml.sum) printed out by MULTILEVEL, the special
treatment required for a single level calculation does not exist any longer.
Test runs for H2SOH, Al2, and CH3+ are added. The latter two cases are to show
how to compute multilevel frequencies by using MULTILEVELRATE. The original CH5
test runs have been reorganized.