Code for sharing
We have developed a number of scripts and pieces of code that may be of interest to those undertaking ab initio calculations.
More will follow!
Scripts
| Title | Description | Created |
|---|---|---|
| PES 3D G09 2017 | This script will call on the Gaussian programme to perform energy calculations and thereby define a potential energy surface. You need to input a z-matrix, and define the level of theory. | Nov 2017 |
| PES 1D G09 2017 | Performs a rigid potential energy scan along one coordinate. | Nov 2017 |
| PES 1D OPT G09 2017 | Performs a relaxed potential energy scan along one coordinate. | Nov 2017 | PES 2D G09 2017 | Performs a rigid potential energy scan along two coordinates. | Nov 2017 |
| PES 2D OPT G09 2017 | Performs a relaxed potential energy scan along two coordinates. | Nov 2017 |
| PES_GAMESS.sh | 3D scan script using GAMESS-US computational programme. | Jan 2012 |