Monu Joy

3 Questions 7 Answers 0 Followers

Questions related from Monu Joy

Whether a tauc plot is suitable for organic molecules to find the band gap...?

A reviewer suggests that "The Tauc plot is only valid for semiconducting materials", and I did not have any idea about the conducting nature of my organic material since it is not my interest. I...

19 November 2017 6,200 6 View

What would be the reason when the Gaussian 09 Revision-A.02-SMP giving an error on Single Point Energy calculation in TD-DFT platform...?

I have performed an SP calculation on an optimized geometry for the absorption spectra of an organic system. The input was "#p td=(nstates=6) b3lyp/6-31+g(d,p) scrf=(solvent=ethylethanoate)...

07 September 2017 8,495 2 View

Is it mandatory to optimize the geometry in the TD-DFT calculation for the absorption spectra...?

I have optimized my organic system in the ground state using DFT method followed by TD-DFT energy calculation based on the optimized geometry. That is, the TD-DFT job does not contain an OPT...

01 September 2017 5,341 3 View