4 Questions 9 Answers 0 Followers
Questions related from Monu Joy
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
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 6,235 6 View
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 8,511 2 View
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 5,351 3 View