pyVPT2: Interoperable software for anharmonic vibrational frequency calculations

2025/01/17 by P. Nelson, C. David Sherrill · 1 voice
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum, superfluid, helium dynamics #Spectroscopy and Laser Applications

paper · doi:10.1063/5.0251445

openalex created_date 2025/01/17 · openalex publication_date 2025/01/17 · openalex updated_date 2026/07/25

Abstract

We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This program is written in Python and can utilize any of the several quantum chemistry programs that have been interfaced to the QCEngine project of the Molecular Sciences Software Institute (MolSSI). The requisite single point energy, gradient, or Hessian computations can be automatically performed in a distributed-parallel fashion by optionally using the MolSSI's QCFractal software. With pyVPT2, VPT2 anharmonic frequencies can now be computed using quantum chemistry programs that lack their own VPT2 capabilities.

Citations

• Recent developments in the general atomic and molecular electronic structure system
• P SI4 1.4: Open-source software for high-throughput quantum chemistry
• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
• Coupled-cluster techniques for computational chemistry: The CFOUR program package

Discussions

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