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Title: A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations

Abstract

Multireference computations of large-scale chemical systems are typically limited by the computational cost of quantum chemistry methods. In this work, we develop a zeroth-order active space embedding theory [ASET(0)], a simple and automatic approach for embedding any multireference dynamical correlation method based on a frozen-orbital treatment of the environment. ASET(0) is combined with the second-order multireference driven similarity renormalization group and tested on several benchmark problems, including the excitation energy of 1-octene and bond-breaking in ethane and pentyldiazene. Finally, we apply ASET(0) to study the singlet–triplet gap of p-benzyne and 9,10-anthracyne diradicals adsorbed on a NaCl surface. Our results show that despite its simplicity, ASET(0) is a powerful and sufficiently accurate embedding scheme applicable when the coupling between the fragment and the environment is in the weak to medium regime.

Authors:
ORCiD logo [1]; 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)
OSTI Identifier:
1802803
Alternate Identifier(s):
OSTI ID: 1602594
Grant/Contract Number:  
SC0016004
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 9; 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; Chemistry; Physics; Organic compounds; Dynamical correlation; Free radicals; Electrostatics; Perturbation theory; Excitation energies; Renormalization and regularization; Quantum chemistry; Adsorption

Citation Formats

He, Nan, and Evangelista, Francesco A. A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations. United States: N. p., 2020. Web. doi:10.1063/1.5142481.
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He, Nan, & Evangelista, Francesco A. A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations. United States. https://doi.org/10.1063/1.5142481
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He, Nan, and Evangelista, Francesco A. Tue . "A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations". United States. https://doi.org/10.1063/1.5142481. https://www.osti.gov/servlets/purl/1802803.
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@article{osti_1802803,
title = {A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations},
author = {He, Nan and Evangelista, Francesco A.},
abstractNote = {Multireference computations of large-scale chemical systems are typically limited by the computational cost of quantum chemistry methods. In this work, we develop a zeroth-order active space embedding theory [ASET(0)], a simple and automatic approach for embedding any multireference dynamical correlation method based on a frozen-orbital treatment of the environment. ASET(0) is combined with the second-order multireference driven similarity renormalization group and tested on several benchmark problems, including the excitation energy of 1-octene and bond-breaking in ethane and pentyldiazene. Finally, we apply ASET(0) to study the singlet–triplet gap of p-benzyne and 9,10-anthracyne diradicals adsorbed on a NaCl surface. Our results show that despite its simplicity, ASET(0) is a powerful and sufficiently accurate embedding scheme applicable when the coupling between the fragment and the environment is in the weak to medium regime.},
doi = {10.1063/1.5142481},
journal = {Journal of Chemical Physics},
number = 9,
volume = 152,
place = {United States},
year = {Tue Mar 03 00:00:00 EST 2020},
month = {Tue Mar 03 00:00:00 EST 2020}
}
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Potential-functional embedding theory for molecules and materials
journal, November 2011

  • Huang, Chen; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 135, Issue 19
  • DOI: 10.1063/1.3659293

A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
journal, May 2016

  • Wouters, Sebastian; Jiménez-Hoyos, Carlos A.; Sun, Qiming
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 6
  • DOI: 10.1021/acs.jctc.6b00316

Direct orbital selection for projection-based embedding
journal, June 2019

  • Bensberg, Moritz; Neugebauer, Johannes
  • The Journal of Chemical Physics, Vol. 150, Issue 21
  • DOI: 10.1063/1.5099007
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