Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

Sen, Reena; Dreuw, Andreas; Faraji, Shirin

doi:10.1039/c8cp06527f

Cited by 6 publications

(2 citation statements)

References 56 publications

(72 reference statements)

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“…An important aspect in the simulation of experimental ECD spectra of medium-sized to large molecules is the influence of molecular environments, as has been shown for the solution spectrum of epinephrine where the application of PCM shifted the simulated spectrum. Within the ADC framework, further different solvation models are available, for example, frozen density embedding, 98,99 effective fragment potentials, 100 or polarizable embedding. 101,102 The suitability of these environment models in combination with ADC for the simulation of ECD spectra will be investigated in the future.…”

Section: Discussionmentioning

confidence: 99%

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Scott

Rehn

Coriani

et al. 2021

The Journal of Chemical Physics

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Expressions for the calculation of rotatory strengths using the algebraic diagrammatic construction (ADC) scheme of the polarization propagator in both length and velocity gauges have been implemented. This enables the simulation of electronic circular dichroism (ECD) spectra at the ADC level up to third order of perturbation theory. The ADC(n) methods produce rotatory strengths of comparable accuracy to those obtained with coupled cluster methods of corresponding approximation levels, as evaluated for methyloxirane, methylthiirane, dimethyloxirane, dimethylthiirane, hydrogen peroxide, and dihydrogen disulfide. ECD spectra of (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone computed at the third order ADC(3) level of theory are shown to agree very favorably with experimental gas phase spectra, demonstrating the usefulness of ADC for the calculation of chiro-optical properties of organic molecules. ADC(2) in combination with the polarizable continuum model is shown to successfully reproduce the ECD spectrum of the L-epinephrine enantiomer in water, further demonstrating the applicability of this approach.

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Section: Discussionmentioning

confidence: 99%

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Scott

Rehn

Coriani

et al. 2021

The Journal of Chemical Physics

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“…The latter was split into an exchange and a CT contribution in later variants in which a dispersion term was also added. 161 The work of Krylov, Slipchenko, and Ghosh on combining EFP with EOM-CCSD [162][163][164][165] as well as recent work on EFP-ADC 166 must be mentioned here. The polarizable embedding (not the same as the QM/MM type above) model of Olsen et al 167 is a similar method but it treats the environmental response in a fully self-consistent manner.…”

Section: Embedding Techniquesmentioning

confidence: 99%

Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Izsák

2019

WIREs Comput Mol Sci

110

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While methodological developments in the last decade made it possible to compute coupled cluster (CC) energies including excitations up to a perturbative triples correction for molecules containing several hundred atoms, a similar breakthrough has not yet been reported for excited state computations. Accurate CC methods for excited states are still expensive, although some promising candidates for an efficient and accurate excited state CC method have emerged recently. This review examines the various approximation schemes with particular emphasis on their performance for excitation energies and summarizes the best state-of-the-art results which may pave the way for a robust excited state method applicable to molecules of hundreds of atoms.Among these, special attention will be given to exploiting the techniques of similarity transformation, perturbative approximations as well as integral decomposition, local and embedding techniques within the equation of motion CC framework. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Structure and Mechanism > Molecular Structures K E Y W O R D S accuracy, coupled cluster, efficiency, excited states, single reference | INTRODUCTIONIn their lucid review written a few years ago, 1 Sneskov and Christiansen discussed the various coupled cluster (CC) methods available for excited states. Using the systematic machinery of response theory, they described a hierarchy of methods, established a link between response theory and equation of motion (EOM) methods, and finished by discussing a number of approaches that might be used to reduce the computational cost. The present review aims at providing an overview of efficient methods available primarily for large molecules, and hence the emphasis will be laid more upon recent methodological advances which reduce the cost and on the extent this affects the accuracy of these methods. For ground state calculations, choosing a reference method for benchmarks is quite easy, since the CC singles doubles and perturbative triples, or CCSD(T), ansatz 2 is not only widely regarded as the gold standard of quantum chemistry, but it has also recently become possible to compute CCSD(T) energies for molecules containing several hundred atoms. 3 For excited states, progress has been

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Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies

Dreuw¹,

Dempwolff²

2023

Theoretical and Computational Photochemistry

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Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

Abstract: The effective fragment potential (EFP) method for the efficient inclusion of solvation effects is combined with the algebraic diagrammatic construction (ADC) scheme for the second- and third-order polarisation propagator.

Cited by 6 publications

References 56 publications

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies

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