pbqff: Push-Button Quartic Force Fields

Abstract

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)C 3 H 2 and describing how the components of pbqff can be leveraged in other projects.