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WIREs Comput Mol Sci
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adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

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Abstract 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. This article is categorized under: Software > Simulation Methods Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Quantum Chemistry
Structure of the ADC matrix. (a) A schematic representation indicating the singles block M11, doubles block M22 and coupling block M21, (b) and (c) depict the ADC(2) and ADC(3) matrix of water in an STO‐3G basis, respectively. The elements are colored in a log10‐scale
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Absorption spectrum (left) with three singlet excited states of nile red in vacuum, water, and β‐lactoglobulin. Highest occupied natural transition orbital (HONTO) and lowest unoccupied NTO (LUNTO) for the first singlet excited state in water (right). Spectra are broadened empirically with a Lorentzian (γ = 0.02 eV)
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Carbon K‐edge X‐ray absorption spectrum of 1,1‐difluoroethene, using different subspaces in CVS as well as by freezing core and/or virtual orbitals. Commands for calculating these spectra are shown above the figure
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python script computing the seven lowest‐energy singlet excited states of water in a cc‐pVTZ basis at ADC(1), ADC(2), ADC(2)‐x, and ADC(3) level and resulting excitation spectrum. The procedure uses the respective lower level of theory as a guess for the next computation. Spectra are broadened empirically with a Lorentzian with width parameter γ = 0.01 a.u. and shown in the same color as the computed excitation energies and cross sections, which are marked by a cross
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Code structure of adcc and interfaces to user scripts, external host programs or the C++ libraries libtensor and libadc. Shown inside the yellow‐blue box are the four layers of adcc with key classes and functions marked in Teletype font. The background of the box indicates the predominant programming language employed in the respective layer, yellow for python and blue for C++
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Memory and time profile of an ADC(2) calculation for the lowest 10 singlet excitations of noradrenaline in a 6‐311++G** basis. The green and yellow background indicate the time spent in functions or classes of adcc, which are labeled in teletype font. The orange and blue bars at the bottom indicate the activity of the AdcMatrix class and the time spent importing the electron‐repulsion integrals, respectively. Details about the computational hardware can be found in the supporting information, Section SI‐3
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Schematic of an ADC calculation using adcc. Steps 2–9 take place inside adcc, whereas steps 1 and 10 are executed in the host program or user code. Functions or classes from the adcc library are marked with teletype font
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Software > Quantum Chemistry
Theoretical and Physical Chemistry > Spectroscopy
Electronic Structure Theory > Ab Initio Electronic Structure Methods

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