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The Journal of Physical Chemistry A
Article . 2024 . Peer-reviewed
License: STM Policy #29
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2024
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections

Authors: Stephen H. Yuwono; Run R. Li; Tianyuan Zhang; Kshitijkumar A. Surjuse; Edward F. Valeev; Xiaosong Li; A. Eugene DePrince;

Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections

Abstract

We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the CCSD(T) and the completely renormalized (CR) CC(2,3) approaches are demonstrated by performing all-electron computations of the potential energy curves and spectroscopic constants of copper, silver, and gold dimers in their ground electronic states. Spin-orbit coupling effects captured via the 1eX2C framework are shown to be crucial for recovering the correct shape of the potential energy curves, and the correlation effects due to triples in these systems changes the dissociation energies by about 0.1--0.2 eV or about 4--7\%. We also demonstrate that relativistic effects and basis set size and contraction scheme are significantly more important in Au$_2$ than in Ag$_2$ or Cu$_2$.

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Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences

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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
7
Top 10%
Average
Top 10%
Green