pbqff: Push-Button Quartic Force Fields

被引:28
|
作者
Westbrook, Brent R. [1 ]
Fortenberry, Ryan C. [1 ]
机构
[1] Univ Mississippi, Dept Chem & Biochem, University, MS 38677 USA
关键词
ACCURATE; ALGORITHM;
D O I
10.1021/acs.jctc.3c00129
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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-(C)C3H2 and describing how the components of PBQFF can be leveraged in other projects.
引用
收藏
页码:2606 / 2615
页数:10
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