I use Gaussian 09 and Multiwfn to calculate and plot the electrostatic potential, electron density and electron density gradient between any two points within the molecule. I've a trouble doing this with electrostatic potential gradient (the negative of the electric field) and other derivatives. Is there a method/ software that can do this or should I resort to excel spreadsheets to numerically calculate the gradients? Is this even accurate?

More Ossama Abdeen's questions See All
Similar questions and discussions