Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
J Chem Phys. 2020 May 14;152(18):184108. doi: 10.1063/5.0006002.
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
PSI4 是一个免费的开源从头算电子结构程序，提供了 Hartree-Fock、密度泛函理论、多体微扰理论、组态相互作用、密度累积理论、对称自适应微扰理论和耦合簇理论的实现。由于密度拟合和多核并行性，大多数方法都非常高效。该程序是 C++和 Python 的混合体，可以使用非常简单的文本文件或 Python API 运行计算，便于进行后处理和复杂的工作流程；方法开发人员也可以通过 Python 访问 PSI4 的大部分核心功能。作业规范可以使用分子科学软件研究所（MolSSI）的 QCSCHEMA 数据格式传递，便于互操作。我们的顶层计算驱动程序的重写，以及 MolSSI QCARCHIVE INFRASTRUCTURE 项目的同时采用，使得 PSI4 的最新版本非常适合于大量独立任务的分布式计算。该项目促进了独立软件组件的开发，这些组件可以在其他量子化学程序中重复使用。
