Accurate thermochemistry from explicitly correlated distinguishable cluster approximation

Kats, Daniel; Kreplin, David A.; Werner, Hans‐Joachim; Manby, Frederick R.

doi:10.1063/1.4907591

Cited by 61 publications

(67 citation statements)

References 74 publications

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“…In addition to canonical coupled cluster with single and double excitations (CCSD) the parameterized coupled cluster singles and doubles approach of Huntington and Nooijen was employed (pCCSD), in the parameterization known as pCCSD/(−1,1,1) or pCCSD/1a. The distinguishable cluster singles and doubles (DCSD) approximation by Kats et al is similar to pCCSD in that both approaches modify the quadratic terms in the T 2 amplitudes in the doubles residual equation of coupled cluster. Both methods perform similarly and the relation between them has been discussed in detail by Rishi et al…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones

2018

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Quinones play vital roles as electron carriers in fundamental biological processes; therefore, the ability to accurately predict their electron affinities is crucial for understanding their properties and function. The increasing availability of cost-effective implementations of correlated wave function methods for both closed-shell and open-shell systems offers an alternative to density functional theory approaches that have traditionally dominated the field despite their shortcomings. Here, we define a benchmark set of quinones with experimentally available electron affinities and evaluate a range of electronic structure methods, setting a target accuracy of 0.1 eV. Among wave function methods, we test various implementations of coupled cluster (CC) theory, including local pair natural orbital (LPNO) approaches to canonical and parameterized CCSD, the domainbased DLPNO approximation, and the equations-of-motion approach for electron affinities, EA-EOM-CCSD. In addition, several variants of canonical, spin-component-scaled, orbital-optimized, and explicitly correlated (F12) Møller-Plesset perturbation theory are benchmarked. Achieving systematically the target level of accuracy is challenging and a composite scheme that combines canonical CCSD(T) with large basis set LPNObased extrapolation of correlation energy proves to be the most accurate approach. Methods that offer comparable performance are the parameterized LPNO-pCCSD, the DLPNO-CCSD(T 0 ), and the orbital optimized OO-SCS-MP2. Among DFT methods, viable practical alternatives are only the M06 and the double hybrids, but the latter should be employed with caution because of significant basis set sensitivity. A highly accurate yet cost-effective DLPNO-based coupled cluster approach is used to investigate the methoxy conformation effect on the electron affinities of ubiquinones found in photosynthetic bacterial reaction centers.

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones

2018

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“…The big advantage of DCSD compared to BDCD or ODCD is the simplicity of extensions to the explicitly correlated 36,37 and linearly scaling local correlation methods. By utilizing density-fitting technique the quadratic doubles diagrams needed in DCSD can be implemented with a nominal O(N 5 ) scaling with respect to the molecular system size resulting in a much faster method for calculations with large pair lists.…”

Section: Discussionmentioning

confidence: 99%

Communication: The distinguishable cluster approximation. II. The role of orbital relaxation

Kats

2014

The Journal of Chemical Physics

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(2013)] has shown intriguing abilities to accurately describe potential energy surfaces in various notoriously difficult cases. The question that still remained open is to what extend the accuracy and the stability of the method is due to the special choice of orbital-relaxation treatment. In this paper we introduce orbital relaxation in terms of Brueckner orbitals, orbital optimization, and projective singles into the distinguishable cluster approximation and investigate its importance in single-and multireference cases. All three resulting methods are able to cope with many multiple-bond breaking problems, but in some difficult cases where the Hartree-Fock orbitals seem to be entirely inadequate the orbital-optimized version turns out to be superior. © 2014 AIP Publishing LLC. [http://dx

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“…The resultant theories have been called distinguishable cluster theories because they violate the indistinguishability of electrons in a many-electron system. However, it has been shown that distinguishable cluster approximations such as distinguishable cluster singles and doubles (DCSD) correctly dissociate a number of diatomic molecules and yield very accurate equilibrium geometries and interaction energies for many molecular systems, outperforming the accuracy of CCSD theory at the same computational cost [60][61][62] . Motivated by these findings we also performed periodic DCSD calculations for the adsorption energy.…”

Section: B Plane-wave Basis Set Calculationsmentioning

confidence: 99%

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

Tsatsoulis

Hummel

Usvyat

et al. 2017

The Journal of Chemical Physics

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We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Furthermore we compare the predicted adsorption energies to those obtained employing widely used van der Waals density-functionals. Our findings show that quantum chemical approaches are becoming a robust and reliable tool for condensed phase electronic structure calculations, providing an additional tool that can also help in potentially improving currently available van der Waals density-functionals.

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Accurate thermochemistry from explicitly correlated distinguishable cluster approximation

Cited by 61 publications

References 74 publications

Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones

Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones

Communication: The distinguishable cluster approximation. II. The role of orbital relaxation

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

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