软件更新：ORCA程序系统6.0版本

IF 27 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

{"title":"软件更新：ORCA程序系统6.0版本","authors":"Frank Neese","doi":"10.1002/wcms.70019","DOIUrl":null,"url":null,"abstract":"<p>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.</p>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"15 2","pages":""},"PeriodicalIF":27.0000,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.70019","citationCount":"0","resultStr":"{\"title\":\"Software Update: The ORCA Program System—Version 6.0\",\"authors\":\"Frank Neese\",\"doi\":\"10.1002/wcms.70019\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>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.</p>\",\"PeriodicalId\":236,\"journal\":{\"name\":\"Wiley Interdisciplinary Reviews: Computational Molecular Science\",\"volume\":\"15 2\",\"pages\":\"\"},\"PeriodicalIF\":27.0000,\"publicationDate\":\"2025-04-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.70019\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Wiley Interdisciplinary Reviews: Computational Molecular Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/wcms.70019\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.70019","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

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。

Software Update: The ORCA Program System—Version 6.0

查看原文本刊更多论文

Software Update: The ORCA Program System—Version 6.0

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.