ElemCo.jl：一个用于电子相关方法的Julia软件包
ElemCo.jl: A Julia package for electron-correlation methods
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中文总结 AI 辅助
ElemCo.jl是开源Julia软件包，提供多种电子相关方法，含独特新方法与可视化工具，可处理基态和激发态，支持扩展外部代码，降低使用门槛。
中文摘要 AI 辅助
我们介绍ElemCo.jl，这是一个开源Julia软件包，用于分子电子结构与性质计算，特别侧重耦合簇（Coupled Cluster）和可区分簇（Distinguishable Cluster）方法。该软件包提供了基于宏的高级用户界面，使无Julia使用经验的用户也能进行常规计算。新开发的可视化工具JLmol可协助图形化准备ElemCo.jl输入文件，并显示分子轨道等结果。ElemCo.jl提供了最先进电子相关方法的限制闭壳层和无限制变体，包括FCI、MP2、CCSD(T)，以及EOM-CCSD和DC方法DCSD、DC-CCSDT。除传统方法外，ElemCo.jl还提供目前仅该软件包独有的新开发方法，包括DCSD和DC-CCSDT的张量分解实现（SVD-DCSD和SVD-DC-CCSDT），以及双行列式、固定参考CC和DC方法。对于激发态计算，ElemCo.jl还提供EOM-DCSD，本研究在QUEST3基准集上将其与CC3进行了基准测试，同时还提供EOM-CCSD。此外，CIPHI（一种基于CIPSI/Heat-Bath-CI算法的高效选择组态相互作用（CI）方法）可处理基态和激发态，包括多参考特征的态。用户可直接从输入文件调用内部函数，无需修改ElemCo.jl源代码即可测试和组合新方法。此外，ElemCo.jl可通过Fcidump格式轻松与外部量子化学代码对接，例如作为转相关哈密顿量、周期嵌入碎片等的高级求解器。我们详细概述了ElemCo.jl的方法库，并讨论其技术细节、实现、性能、接口和使用方式。
英文摘要
We present ElemCo.jl, an open-source Julia package for molecular electronic structure and properties calculations with a particular emphasis on Coupled Cluster and Distinguishable Cluster methods. The package provides a high-level, macro-based user interface which makes routine calculations accessible to users with no prior Julia experience. A newly developed visualizer, JLmol, assists in the graphical preparation of ElemCo.jl input files and displays results such as molecular orbitals. ElemCo.jl offers restricted closed-shell and unrestricted variants of state-of-the-art electron-correlation methods such as FCI, MP2, CCSD(T) as well as EOM-CCSD and the DC methods DCSD and DC-CCSDT. In addition to traditional approaches, ElemCo.jl provides recently developed methods that are currently unique to the package. These include tensor-decomposed implementations of DCSD and DC-CCSDT (SVD-DCSD and SVD-DC-CCSDT) as well as two-determinant and fixed-reference CC and DC methods. For excited-state calculations, ElemCo.jl also offers EOM-DCSD, which is benchmarked in this work against CC3 on the QUEST3 benchmark set, alongside EOM-CCSD. Furthermore, both ground and excited states, including those of multireference character, can be treated using CIPHI - an efficient selected Configuration Interaction (CI) approach employing a CIPSI/Heat-Bath-CI-based algorithm. Users can directly invoke internal functions from the input file, enabling them to test and compose new methods without the need to modify ElemCo.jl's source code. Also, ElemCo.jl can be readily interfaced with external quantum chemistry codes through the Fcidump format, for example as the high-level solver for transcorrelated Hamiltonians, periodic embedded fragments, etc. We provide a detailed overview of ElemCo.jl's methodological repertoire and discuss its technical details and implementation, performance, interfaces, and usage.
