Help with Gaussian Calc: P_Sigma & P_Pi Overlap Integrals

[luiz1]

Hello Forum,
Gaussian novice here with some experience of GaussView. I want to use the Gaussian software to calculate the p_sigma and p_pi overlap integrals for some metal/noble gas combinations.

We do not have Foresman and Frisch in our university library and I wanted to know if there is a good resource online to help me get started. What would be ideal would be a few examples of code for a similar calculation which I could use as a guide. Does anyone have any ideas where I could find this, or if it is simple enough, examples of the code itself.

Regards,
L

 

[Zefram]

ila

Hello Lila,

Thank you for reaching out to the forum with your question. As a fellow scientist who has experience with Gaussian software, I may be able to offer some guidance. While Foresman and Frisch is a helpful resource, there are other online resources that can also assist you in your calculations.

One option is to visit the Gaussian website and access their online documentation. They have a section specifically dedicated to the overlap integral calculations, which includes theory and examples of code for different types of calculations. Another option is to search for tutorials or guides on YouTube, as there are many helpful videos created by users of Gaussian software.

Additionally, there are online forums and communities where scientists and researchers share their experiences and knowledge with Gaussian software. These forums can be a great resource for finding examples of code and troubleshooting any issues you may encounter.

I hope this helps you get started with your calculations. Best of luck in your research!