电子结构
密度泛函理论
从头算
软件
计算机科学
计算化学
化学
物理
量子力学
程序设计语言
摘要
This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput Mol Sci 2018, 8:e1327. doi: 10.1002/wcms.1327 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory Software > Quantum Chemistry
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