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rscan is a python script that makes running relaxed scans with the ab initio software GAMESS automatic.

Python 100.00%

rscan's Introduction

rscan
=====

rscan is a python script that makes running relaxed scans with the ab initio software GAMESS automatic.

usage: The current working directory must contain the .inp and .log file of an optimized minimum. Use the following command to begin a relaxed scan

python3 rscan.py min.inp 

Note-The following command must be valid command on your system for submitting a job to GAMESS:
rungms test.inp > test.log

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rscan's Issues

Check for successful run before execution

Before beginning the next run check to make sure previous run actually found an optimized geometry.

check for NZVAR

check for NZVAR and add if missing on the first file

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