Nadeesha Gunarathna

4 Questions 4 Answers 0 Followers

Questions related from Nadeesha Gunarathna

How to add plus charge on the N atom in gaussian 6 to this molecule?

When building the molecule in Gaussian 6, I need to know how to add a plus charge on the N atom.

06 December 2021 8,297 4 View

Can Gaussian software use to simulate DFT+U calculations?

If not what are the possible options for DFT+U calculations?

12 September 2021 5,937 2 View

Can anyone tell me how to reduce DFT calculation time?

I am using an intel core i5 and 4GB RAM computer to calculate DFT (6-31G basis set) calculations for C, N, S based polymers. I have GaussView 6.0 and Gaussian 09 Revision-D0.1 SMP. So, does anyone...

29 July 2021 8,834 2 View

What is the most appropriate basis set in DFT calculations(use Gaussian9) that can give satisfactory results for a big molecule that contains C, S, N?

I am interested in polymers that contain "Benzathiadiazine"

19 July 2021 9,713 6 View