A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.5129883 ◽

2020 ◽

Vol 152 (4) ◽

pp. 044104 ◽

Author(s):

Michał Lesiuk

Keyword(s):

Coupled Cluster ◽

A Posteriori ◽

Cluster Calculations ◽

Density Fitting ◽

Fitting Error ◽

Coupled Cluster Calculations

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

The Journal of Chemical Physics ◽

10.1063/5.0037090 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044110

Author(s):

Valay Agarawal ◽

Samrendra Roy ◽

Anish Chakraborty ◽

Rahul Maitra

Keyword(s):

Nonlinear Dynamics ◽

Machine Learning ◽

Supervised Machine Learning ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Physical Review A ◽

10.1103/physreva.72.052506 ◽

2005 ◽

Vol 72 (5) ◽

Author(s):

Timo Fleig

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Group 13 ◽

Cluster Calculations ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Coupled Cluster Calculations

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Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C6H7+) and Its Complexes with Ne and Ar

The Journal of Physical Chemistry A ◽

10.1021/jp207905t ◽

2011 ◽

Vol 115 (46) ◽

pp. 13664-13672 ◽

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Ab initio coupled-cluster calculations of isotropic hyperfine splitting in some diatomic hydrides

The Journal of Physical Chemistry ◽

10.1021/j100378a025 ◽

1990 ◽

Vol 94 (15) ◽

pp. 5734-5740 ◽

Author(s):

Ian. Carmichael

Keyword(s):

Ab Initio ◽

Hyperfine Splitting ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01013-6 ◽

1998 ◽

Vol 296 (1-2) ◽

pp. 117-124 ◽

Author(s):

Jürgen Gauss ◽

Ove Christiansen ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Frequency Dependent ◽

Cluster Calculations ◽

Triple Excitation ◽

Coupled Cluster Calculations

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Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00605 ◽

2017 ◽

Vol 13 (9) ◽

pp. 4179-4192 ◽

Author(s):

Bo Peng ◽

Karol Kowalski

Keyword(s):

Coupled Cluster ◽

Highly Efficient ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Coupled-cluster calculations of properties of the boron atom as a monovalent system

Physical Review A ◽

10.1103/physreva.86.022505 ◽

2012 ◽

Vol 86 (2) ◽

Author(s):

H. Gharibnejad ◽

A. Derevianko

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold

Physical Review Letters ◽

10.1103/physrevlett.118.023002 ◽

2017 ◽

Vol 118 (2) ◽

Author(s):

L. F. Pašteka ◽

E. Eliav ◽

A. Borschevsky ◽

U. Kaldor ◽

P. Schwerdtfeger

Keyword(s):

Ionization Potential ◽

Electron Affinity ◽

Quantum Electrodynamics ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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How many bound valence states does the C60− anion have?

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00667a ◽

2016 ◽

Vol 18 (16) ◽

pp. 10840-10845 ◽

Author(s):

Evgeniy V. Gromov ◽

Shachar Klaiman ◽

Lorenz S. Cederbaum

Keyword(s):

Coupled Cluster ◽

Heuristic Model ◽

Cluster Calculations ◽

Valence States ◽

Coupled Cluster Calculations

We report on unprecedentedly large coupled cluster calculations for the C60− anion, and on a heuristic model uncovering the valence states of C60− that allow the resolution of the headlined question.

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