pyVPT2：用于非谐波振动频率计算的可互操作软件。

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2025-01-21 DOI:10.1063/5.0251445

Philip M Nelson, C David Sherrill

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引用次数: 0

摘要

我们提出了pyVPT2，一个执行二阶振动摄动理论（VPT2）计算以获得非谐波振动频率的程序。这个程序是用Python编写的，可以利用任何几个量子化学程序，这些程序已经接口到分子科学软件研究所（MolSSI）的QCEngine项目。必要的单点能量，梯度，或Hessian计算可以通过可选地使用MolSSI的QCFractal软件以分布式并行方式自动执行。有了pyVPT2，现在可以使用量子化学程序计算VPT2的非谐波频率，而量子化学程序缺乏自己的VPT2功能。

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pyVPT2: Interoperable software for anharmonic vibrational frequency calculations.

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.

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来源期刊

Journal of Chemical Physics 物理-物理：原子、分子和化学物理

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.