Re: [Avogadro-Discuss] Electric field and stability of a unit cell

[Geoff H. <ge...@ge...>]

Dear Alex,

> My name is Alejandro Heredia Barbero and I try to measure the effect
> of an electric field in organic molecules.

I'm not quite sure what you mean here. There are many possible effects of an electric field on an organic molecule -- not the least of which is a change in the electron density due to polarizability (and non-linear effects).

Most of these effects are best treated with various quantum chemistry packages, like MOPAC or Gaussian. (Although not all quantum packages can treat electric fields.)

This is one area of my research, so if you can be a bit more specific, I'm sure we can help you.

> this. Additionally to this, I would like to do an insight in stability
> of molecules when are in polymorphs. Your help would be very important
> for my professional activities.

Again, I'm not sure I completely understand what you wish to learn. Do you wish to find different polymorphs for a given compound? Or do you have different polymorph crystal structures and you wish to calculate which is the most stable form?

The latter is definitely easier, but also requires a quantum package, for example ABINIT or VASP.

Hope that helps,
-Geoff