ADC‐connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic‐diagrammatic construction scheme for the polarization propagator (ADC). Key design goal is to restrict adcc to this single purpose and facilitate connection to external packages, for example, for obtaining the Hartree–Fock references, plotting spectra, or modeling solvents. Interfaces to four self‐consistent field codes have already been implemented, namely pyscf, psi4, molsturm, and veloxchem. The computational workflow, including the numerical solvers, is implemented in python, whereas the working equations and other expensive expressions are done in C++. This equips adcc with adequate speed, making it a flexible toolkit for both rapid development of ADC‐based computational spectroscopy methods as well as unusual computational workflows. This is demonstrated by three examples. Presently, ADC methods up to third order in perturbation theory are available in adcc, including the respective core‐valence separation and spin‐flip variants. Both restricted or unrestricted Hartree–Fock references can be employed.

中文翻译：

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adcc：用于快速发展代数图解法的通用工具包

ADC-connect（adcc）是一个python / C ++混合模块，用于基于偏振传播器（ADC）的代数图解构造方案来执行激发态计算。关键的设计目标是将adcc限制于此用途，并简化与外部包装的连接，例如，获得Hartree-Fock参考，绘图光谱或建模溶剂。已经实现了与四个自洽域代码的接口，即pyscf，psi4，molsturm和veloxchem。包括数值解算器在内的计算工作流程是在python中实现的，而工作方程和其他昂贵的表达式是用C ++完成的。这使adcc具有足够的速度，使其成为灵活的工具包，可快速开发基于ADC的计算光谱方法以及异常的计算工作流程。这通过三个示例得到证明。目前，adcc提供了摄动理论中最高达三阶的ADC方法，包括各自的核价分离和自旋翻转变种。可以使用受限制或不受限制的Hartree-Fock引用。