bsse_input_generator
Up Directory CCL Input generator for BSSE correction calculations
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

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Modified: Thu Sep 24 22:33:56 2009 GMT
Page accessed 2692 times since Thu Sep 24 16:54:21 2009 GMT