Serdar Badoğlu

2 Questions 8 Answers 0 Followers

Questions related from Serdar Badoğlu

SMD or what else?

Hi all. I'm a bit confused. For Gaussian 09, when one evaluate an optimization and frequency calculation in solvation phase by selecting PCM (which is in fact IEFPCM) is it computed by using SMD...

05 May 2015 9,687 0 View

Is it meaningful to study the molecular orbitals in continuum solvation models?

I want to compare the electronic properties (HOMO-LUMO, etc.) of an aromatic heterocycle in vacuum and in solvent at DFT level with PCM model (using G09 package). Do you think that this kind of...

05 May 2013 6,068 6 View