gaussian-hyperpolarizability-grep

extract hyperpolarizability (and polarizability and dipole moment) components from Gaussian 09 output.

1. You must use POLAR and #P keywords in the root section of your Gaussian input (for mp2 or higher level of calculation you should use Polar=cubic or Polar=EnOnly or Polar=DubleNumber, SEE: http://www.gaussian.com/g_tech/g_ur/k_polar.htm) and also density=current.

2. Run Gaussian: g09 < yourinput.com > youroutput.log

3. Make executable hyper-grep.sh: chmod +x hyper-grep.sh

4. and then run hyper-grep: ./hyper-grep.sh youroutput.log

   or : ./hyper-grep.sh youroutput.log > polar.csv

5. now you can open this *.csv file with LibreOffice or OpenOffice.

Note that if you want to open it via Microsoft Office, it is better to open *.csv with Liber/Open Office and then save it as *.xlsx

Auther: Ahmad Abdolmaleki (ahmadubuntu)

Email: [email protected]

Home of this code: https://github.com/ahmadubuntu/gaussian-hyperpolarizability-grep