Shardul Vadalkar

4 Questions 1 Answers 0 Followers

Questions related from Shardul Vadalkar

How to incorporate DFT-D3 (BJ) corrections in Gaussian 09?

Please suggest any keywords for it. BJ stands for Becke-Johnson.

30 November 2023 2,102 2 View

How to perform ADMP calculation using Gaussian 09 package?

I read on the G09 website that ADMP is equivalent to BOMD (Born-Oppenheimer MD) simulation. But it is unclear to me, how to perform it. Is there ant keyword? Can we do it using GaussView?

02 September 2023 277 3 View

What to do when the process is stuck on 'no special action if energy rises'?

I am trying to optimize a 48 atom heterostructure using wB97XD hybrid and 6-311G++(d,p) basis set in Gaussian 16. It's been more than 24 hours and the output file is saying 'no special action if...

23 June 2023 1,266 1 View

How to make input file to calculate elastic constant using thermo_pw.x?

I am doing DFT simulations for 2D materials such as MoSe2, WSe2 etc. Trying to explore multiple properties of such materials.

31 May 2023 2,247 1 View