FROG: FROm molecular dynamics to second harmonic Generation

FROG is a python software originally designed to compute the second harmonic generation response of liquids from Molecular Dynamics (MD) at the quantum level. To achieve this, it uses the PE scheme of the DALTON software which provide optical responses of molecules within an electrostatic embedding.

Here are the main FROG functionalities:

• Perform usual structural analyses such as density, molecular orientation, RDF or H-bond.
• Compute the optical response (polarizability, first and second hyperpolarizability) of molecules at the quantum level in an embedded environment automatically.

Its main advantages:

• Can open many types of MD, works for pure liquid or mixture.
• Designed specifically to deal with 2D liquid interfaces, work also in bulk.
• The user can define quite easily the precise parameter for a molecule description or analysis.
• Has a whole part designed to help you treat thousand of QM calculations in your cluster

And for honesty sake, its drawback:

• Not that easy to use at first.
• Can be slow.

Today, Frog is still in intense development, as its wiki.

The code is also available at: https://github.com/glb96/Frog

With tutorials and wiki.