ACE-Molecule (advanced computational engine for molecules) is a real-space quantum chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a uniform real-space numerical grid supported by the Lagrange-sinc functions. ACE-Molecule provides density functional theory (DFT) as a basic feature. ACE-Molecule is specialized in efficient hybrid DFT and wave-function theory calculations based on Kohn–Sham orbitals obtained from a strictly localized exact exchange potential. It is open-source oriented calculations with a flexible and convenient development interface. Thus, ACE-Molecule can be improved by actively adopting new features from other open-source projects and offers a useful platform for potential developers and users. In this work, we introduce overall features, including theoretical backgrounds and numerical examples implemented in ACE-Molecule.

中文翻译：

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ACE-分子：开源的真实空间量子化学软件包

ACE-分子（分子的高级计算引擎）是用于周期性和非周期性系统的真实空间量子化学软件包。ACE分子采用由Lagrange-sinc函数支持的统一的实空间数值网格。ACE分子提供密度泛函理论（DFT）作为基本功能。ACE-分子专门从事基于严格局部精确交换势而获得的Kohn-Sham轨道的高效混合DFT和波函数理论计算。它是面向开源的计算，具有灵活方便的开发界面。因此，可以通过积极采用其他开源项目的新功能来改进ACE-Molecule，并为潜在的开发人员和用户提供有用的平台。在这项工作中，我们介绍了总体功能，