Department of Chemistry & Biochemistry, University of Mississippi, University, Mississippi 38677-1848, United States.
J Chem Theory Comput. 2023 May 9;19(9):2606-2615. doi: 10.1021/acs.jctc.3c00129. Epub 2023 Apr 20.
pbqff is an open-source program for fully automating the production of quartic force fields (QFFs) and their corresponding anharmonic spectroscopic data. Rather than being a monolithic piece of code, it consists of several key modules including a generic interface to quantum chemistry codes and, notably, queuing systems; a molecular point group symmetry library; an internal-to-Cartesian coordinate conversion module; a module for the ordinary least-squares fitting of potential energy surfaces; and an improved second-order rotational and vibrational perturbation theory package for asymmetric and symmetric tops that handles type-1 and -2 Fermi resonances, Fermi resonance polyads, and Coriolis resonances. All of these pieces are written in Rust, a modern, safe, and performant programming language that has much to offer for scientific programming. This work introduces pbqff and its surrounding ecosystem, in addition to reporting new anharmonic vibrational data for -(C)CH and describing how the components of pbqff can be leveraged in other projects.
pbqff 是一个开源程序,用于全自动生成四次力场 (QFF) 及其相应的非谐光谱数据。它不是一个整体式的代码,而是由几个关键模块组成,包括与量子化学代码的通用接口,以及显著的排队系统;分子点群对称库;内部到笛卡尔坐标转换模块;用于势能面的普通最小二乘拟合的模块;以及用于处理 1 型和 2 型费米共振、费米共振多合子和科里奥利共振的改进的非对称和对称陀螺的二级旋转和振动微扰理论包。所有这些模块都是用 Rust 编写的,Rust 是一种现代、安全且高效的编程语言,它为科学编程提供了很多优势。除了报告 -(C)CH 的新非谐振动数据并描述 pbqff 的组件如何在其他项目中发挥作用之外,本文还介绍了 pbqff 及其周围的生态系统。