Published January 30, 2024 | Version 1.0.0
Software Restricted

FROG: FROm molecular dynamics to second harmonic Generation

Creators

  • 1. Institut Lumière Matière UMR5306 - UCBL - CNRS

Contributors

Project manager:

  • 1. Institut Lumière Matière UMR5306 - UCBL - CNRS

Description

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, and 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 thousands of QM calculations in your cluster

And for honesty's sake, its drawback:

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

You can find the documentation, tutorials and tests at the Github page: https://github.com/glb96/Frog and an online version of the wiki at https://glb96.github.io/Frog .

Notes

The code has been developed by members of the Non-Linear Optics at Interfaces and Theoretical Chemical-Physics groups of the Institut Lumière Matière located in Lyon, France. This software can be used by anyone provided proper referencing in their scientific communication using this Zenodo link.

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Frog is still in active development during G. Le Breton PhD. However, feel free to contact us if you want to use this code and/or collaborate. We will be happy to respond and to share.

A wiki with tutorials are still in development.

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