The README File
The README File
input4bsse.py is a python script that will generate
the necessary input
files for BSSE correction calculations on clusters.
It scans a GAMESS-US
output file for an optimization of a cluster and generates
the input files,
both for single fixed geometries of the monomers and
for monomers with the
basis functions of the ghost atoms.
It currently cannot handle ECPs.
It was developed with python 2.5.2, but it may work with other versions, as
it uses only basic text handling functions.
The user will need to write a file named "molecules.dat" that needs to be
present in the same directory as the GAMESS-US output file (<filename>).
For details on the format of "molecules.dat" please refer to the script
source.
Unzip the file and then type:
python input4bsse.py <filename>
File List for bsse_input_generator Directory
- input4bsse.zip [4kB] : zipped version of
input4bsse.py.
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