Johan Mendoza

2 Questions 5 Answers 0 Followers

Questions related from Johan Mendoza

How can I get the best optimization of a molecule?

Hello, I have a question related with Gaussian optimizations. I´m trying to find a global minimum using DFT (B3LYP), but the output file always give me a different structure, depending of the...

01 January 2015 9,638 15 View

In a UV-Vis theoretical calculation, what does the HOMO-LUMO gap mean?

I was calculating the UV-Vis spectra of a particular compound, the value of lamda max was 514 and the electronic transitions that are favorable for this wavelength are HOMO-LUMO (92%), then the...

01 January 2015 591 5 View