# iGVPT2 : an interface to computational chemistry packages for anharmonic corrections to vibrational frequencies

**Authors:** Loïc Barnes, Baptiste Schindler, Isabelle Compagnon, Abdul-Rahman Allouche  
**arXiv:** [1704.02144](https://arxiv.org/abs/1704.02144)  
**Date:** 2017-04-07  
**Summary page:** https://www.summarizepaper.com/en/paper/1704.02144v1/

## Key points

- iGVPT2 is an advanced program developed by experts in computational chemistry
- Utilizes force field expansion and second-order vibrational perturbation theory (VPT2) algorithm for accurate computation of anharmonic corrections to vibration frequencies
- Integrates with various computation chemistry packages for efficient calculation of potential energies and dipole derivatives
- Offers computation of higher order derivatives and a rapid hybrid QM//MM approach for biomolecules
- Available free-of-charge for non-commercial research purposes through official website at https://sites.google.com/site/allouchear/igvpt2

## Summary

iGVPT2 is an advanced program developed by a team of experts in computational chemistry. It utilizes a force field expansion and second-order vibrational perturbation theory (VPT2) algorithm to accurately compute anharmonic corrections to vibration frequencies. This innovative tool seamlessly integrates with various computation chemistry packages and allows for efficient calculation of potential energies and dipole derivatives. Additionally, iGVPT2 offers the computation of higher order derivatives and a rapid hybrid QM//MM approach specifically designed for biomolecules. It is available free-of-charge for non-commercial research purposes through its official website at https://sites.google.com/site/allouchear/igvpt2.