I tried running a script using the gen basis set and specifying the aug-cc-pVTZ basis set for the sulphur atom. However, I keep getting errors in the script and cannot identify my mistake.
Add Input:
C H N 0
6-31G(d)
****
S 0
aug-cc-pVTZ
****
I believe the problem is due to me trying to specify for just the d polarization function and not for p. The code works with 6-31G(d,p), but I don't quite understand why.
P.S. It would be great if there were more examples or better resources to use Gaussian. I find the documentation challenging to interpret at an undergraduate level.
Hello Aman Govind Soni
A specific pattern and blank line termination must be per the code requirement. I am attaching two links, one which refers to the Gaussian official documentation of the Gen keyword, and the other one is the blog by Dr. Joaquin Barroso, where he explains the Gen and related keywords and provides examples that you may find helpful.
Gaussian: https://gaussian.com/gen/
Blog: https://joaquinbarroso.com/2011/11/02/gen-keyword-gaussian/
Since you are an undergrad, go through the blog thoroughly. You will find more topics of your interest.
Here is a link for the Gaussian YouTube channel: https://www.youtube.com/@GaussianInc
Link for another channel: https://www.youtube.com/@dbinfotech/playlists
I hope this helps. Happy Computing.
Regards,
Dilawar