Ajay Khanna

2 Questions 40 Answers 0 Followers

Questions related from Ajay Khanna

Hello Everyone, Can you please explain how to generate a molecular orbital using LCAO method with the help of Gaussian09?

So, We know that using the Linear Combination of Atomic Orbital it is possible to generate MO's , I want to generate an MO for water molecule using the STO-6G basis set. What problem I've is...

06 June 2018 1,738 6 View

Hello Everyone, Can you please answer this? Why Computed/Theoretical UV-Visible Spectra are much broader than the experimental ones?

I recently computed an Absorption and Emission Spectra of AlexaFluor fluorescent Dyes (AF-488 & 594) using TD-DFT/B3LYP/6-31+g(d,p)/DMSO/IEFPCM-Solvent Model. I also tried with CAM-B3LYP but the...

05 May 2018 8,242 13 View