Monu Joy

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Questions related from Monu Joy

Why .stl file format showing different geometries with different visualization software to be 3D printed...?

I made a .stl (initially, I made an .xyz file and then converted into .stl) file of a molecular structure to be 3D printed. Before printing, I found a different geometry when I open up the .stl...

18 January 2019 209 3 View

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 6,230 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 8,507 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 5,350 3 View