Wenda Wu

3 Questions 6 Answers 0 Followers

Questions related from Wenda Wu

How to compute redox potential by DFT?

Hi, I'm working on redox potential calculation of some organic molecules by DFT methods. I found several articles and tutorials that recommend to use Born-Haber Cycle. However, I am curious...

09 June 2022 8,707 3 View

How to add certain ammount of water around a molecule?

Hi all, I'm trying to use molecular dynamic simulation to understanding the solvation chemistry of a molecule. I have experimentally determined the density of 0.5 M aqueous solution and I found...

20 July 2021 4,434 3 View

How to resolve imaginary frequency in Gaussian DFT?

Hi all, I'm doing an optimization for ZnCl2 in acetonitrile solvent using Gaussian DFT method. The command line is below: #p M062x/6-31+G* opt SCF=QC freq scrf=(smd,solvent=Aceton itrile)...

16 June 2021 9,967 12 View