pyQRC | Quick Reaction Coordinate using Python

pyQRC is a Python library. pyQRC has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can install using 'pip install pyQRC' or download it from GitHub, PyPI.

qrc is an abbreviation of quick reaction coordinate. this provides a quick alternative to irc (intrisic reaction coordinate) calculations. this was first described by silva and goodman.1 the original code was developed in java for jaguar output files. this python version works for gaussian ouput files. the program will read a gaussian frequency calculation and will create a new input file which has been projcted from the final coordinates along the hessian eigenvector with a negative force constant. the magnitude of displacement can be adjusted on the command line. by default the projection will be in a positive sense (in relation to the imaginary normal mode) and the level of theory in