Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
bobbypaton authored Aug 11, 2019
1 parent 5080509 commit a694c60
Showing 1 changed file with 2 additions and 0 deletions.
2 changes: 2 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,8 @@ QRC is an abbreviation of **Quick Reaction Coordinate**. This provides a quick a

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 the new input file will match that of the frequency calculation. In addition to the new input file(s) a summary is output to a text file ending in '.qrc'

In addition to a "pound-shop" IRC calculation, a common application for pyQRC is in distorting ground state structures to remove annoying imaginary frequencies after reoptimization. This code has, in some form or other, been in use since around 2010.

#### Installation
1. Clone the repository https://github.com/bobbypaton/pyQRC.git
2. Run the script with your Gaussian output files (the program expects log or out extensions) and can accept wildcard arguments.
Expand Down

0 comments on commit a694c60

Please sign in to comment.