分子和周期系统的自举嵌入计算工具箱。

IF 2.8 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2025-07-17 Epub Date: 2025-07-03 DOI:10.1021/acs.jpca.5c02983

Minsik Cho, Oinam Romesh Meitei, Leah P Weisburn, Oskar Weser, Shaun Weatherly, Alexandra Alexiu, Rebecca Hanscam, Henry K Tran, Hong-Zhou Ye, Matthew Welborn, Nathan Ricke, Takashi Tsuchimochi, Aleksandr Trofimov, Temujin Orkhon, Noah Whelpley, Carina Luo, Troy Van Voorhis

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引用次数: 0

摘要

我们提出了执行引导嵌入（BE）计算的开源包QuEmb。随着我们最近发布的QuEmb，我们邀请更广泛的社区将该软件包用于实际的化学应用。我们希望通过这种改进的软件可用性来匹配最近作为片段嵌入方法所达到的更高成熟度。在本文中，我们回顾了BE工作流的基本细节。然后，我们介绍了主要的计算选项和我们的代码设计原则，以展示QuEmb包的功能。使用几个关键选项对不同化学系统进行基准测试，以说明该套件的能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems.

We present the open-source package QuEmb that performs Bootstrap Embedding (BE) calculations. With our recent release of QuEmb, we invite the broader community to utilize the package for realistic chemical applications. We hope to match the higher level of maturity BE has reached recently as a fragment embedding method through this improved software availability. In this paper, we review the essential details of the BE workflow. Then, we introduce the main computational options and our code design principles to present the functionalities of the QuEmb package. Benchmarks on different chemical systems using a few key options exemplify the capacities of the package.

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.