SFGTool

Python script for calculating vSFG, double resonant SFG, and PM-IRRAS used in a Tutorial paper (in prep.).
For now it can only read in Gaussian output.

Prerequisites

• Python>=3
• numpy
• matplotlib

Basic usage

Run the script with
python sfg.py sfg.inp

SFG Examples

Example SFG inputs (Gaussian outputs and input parameter files) are included in the exmaple folder.
To run the SFG exmaple, go to the exmaple folder, and run
bash generate_results.sh

PM-IRRAS Example

PM-IRRAS exmaple is provided in the pmirras_example folder
To run the SFG exmaple, go to the pmirras_exmaple folder, and run
python ../sfg.py pmirras.inp