Software Update: The ORCA Program System—Version 6.0

IF 16.8 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Wiley Interdisciplinary Reviews: Computational Molecular Science Pub Date : 2025-04-28 DOI:10.1002/wcms.70019

Frank Neese

引用次数: 0

Abstract

Version 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program since it represents a near complete rewrite of the code base that leads to: (1) major performance improvements, (2) a clean and highly efficient code base that greatly facilitates future development, (3) a large amount of new functionality, and (4) new interface capabilities that facilitate inter-operability with other quantum chemistry program packages. The article describes the most salient features of the program.

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软件更新：ORCA程序系统6.0版本

ORCA量子化学程序套件的6.0版本于2024年7月发布。ORCA 6.0是程序历史上的一个重要转折点，因为它代表了几乎完全重写的代码库，导致：(1)主要性能改进，(2)干净高效的代码库，极大地促进了未来的开发，(3)大量的新功能，(4)新的接口能力，促进了与其他量子化学程序包的互操作性。这篇文章描述了这个程序最显著的特点。

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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来源期刊

Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

28.90

自引率

1.80%

发文量

审稿时长

6-12 weeks

期刊介绍： Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.