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Title: Perspective: Multireference coupled cluster theories of dynamical electron correlation

Abstract

Predicting the electronic structure and properties of molecular systems that display strong electron correlation effects continues to remain a fundamental theoretical challenge. This perspective investigates the recent progress and current challenges in multireference wave function methods for dynamical electron correlation, honing in on systematically improvable methods that go beyond the limitations of configuration interaction and perturbation theory

Authors:
ORCiD logo [1]
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  1. Emory Univ., Atlanta, GA (United States)
Publication Date:
Research Org.:
Emory Univ., Atlanta, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1511684
Alternate Identifier(s):
OSTI ID: 1460599
Grant/Contract Number:  
SC0016004
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Evangelista, Francesco A. Perspective: Multireference coupled cluster theories of dynamical electron correlation. United States: N. p., 2018. Web. doi:10.1063/1.5039496.
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Evangelista, Francesco A. Perspective: Multireference coupled cluster theories of dynamical electron correlation. United States. doi:https://doi.org/10.1063/1.5039496
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Evangelista, Francesco A. Tue . "Perspective: Multireference coupled cluster theories of dynamical electron correlation". United States. doi:https://doi.org/10.1063/1.5039496. https://www.osti.gov/servlets/purl/1511684.
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@article{osti_1511684,
title = {Perspective: Multireference coupled cluster theories of dynamical electron correlation},
author = {Evangelista, Francesco A.},
abstractNote = {Predicting the electronic structure and properties of molecular systems that display strong electron correlation effects continues to remain a fundamental theoretical challenge. This perspective investigates the recent progress and current challenges in multireference wave function methods for dynamical electron correlation, honing in on systematically improvable methods that go beyond the limitations of configuration interaction and perturbation theory},
doi = {10.1063/1.5039496},
journal = {Journal of Chemical Physics},
number = 3,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}
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DOI:  https://doi.org/10.1063/1.5039496
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Figures / Tables:

FIG. 1 FIG. 1: Hydrogen molecule at large separation. (a) Restricted Hartree–Fock (RHF) orbitals ($\phi_g$, $\phi_u$) expressed in terms of atomic orbitals (χA, χB). Covalent and ionic contributions to the (b) RHF, (c) UHF, and (d) full configuration interaction wave functions expressed in terms of atomic orbitals. A bar is used tomore » indicated beta spin orbitals. Orbitals were obtained using Psi423 and plotted with VMD.24« less
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    Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations
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    • The Journal of Chemical Physics, Vol. 152, Issue 4
    • DOI: 10.1063/1.5129672
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