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pbqff: Push-Button Quartic Force Fields.

Brent R Westbrook1, Ryan C Fortenberry1

  • 1Department of Chemistry & Biochemistry, University of Mississippi, University, Mississippi 38677-1848, United States.

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|April 20, 2023
PubMed
Summary
This summary is machine-generated.

The open-source pbqff program automates the creation of quartic force fields (QFFs) and anharmonic spectroscopic data. It utilizes modular Rust components for efficient scientific programming and data generation.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate prediction of molecular properties requires sophisticated computational methods.
  • Automating the generation of quartic force fields (QFFs) and anharmonic spectroscopic data is computationally intensive.
  • Existing tools may lack comprehensive features or efficient implementation.

Purpose of the Study:

  • Introduce pbqff, an open-source program for automating QFF and anharmonic spectroscopic data production.
  • Present the modular architecture and capabilities of the pbqff program.
  • Demonstrate the utility of pbqff by reporting new anharmonic vibrational data for c-(C)C3H2.

Main Methods:

  • Development of pbqff using the Rust programming language for safety and performance.
  • Integration of modules for quantum chemistry code interfacing, symmetry analysis, coordinate conversion, potential energy surface fitting, and anharmonic perturbation theory.
  • Implementation of advanced resonance handling (Fermi, Coriolis) in the perturbation theory package.

Main Results:

  • pbqff successfully automates the production of QFFs and anharmonic spectroscopic data.
  • The program's modular design allows for flexibility and potential reuse in other scientific projects.
  • New anharmonic vibrational data for c-(C)C3H2 have been generated and reported.

Conclusions:

  • pbqff offers a robust and efficient solution for automated QFF and anharmonic spectroscopy calculations.
  • The use of Rust enhances the safety and performance of scientific software.
  • The pbqff ecosystem provides valuable tools for computational chemists and researchers in related fields.