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Title: A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Abstract

Here, we propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree–Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Emory Univ., Atlanta, GA (United States). Dept. of Chemistry and Cherry Emerson Center for Scientific Computation
Publication Date:
Research Org.:
Emory Univ., Atlanta, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); Alfred P. Sloan Foundation
OSTI Identifier:
1474047
Alternate Identifier(s):
OSTI ID: 1375254
Grant/Contract Number:  
SC0016004
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 7; 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; 74 ATOMIC AND MOLECULAR PHYSICS; Becke, three-parameter, Lee-Yang-Parr; transition moment; oscillator strengths; coupled-cluster methods; time dependent density functional theory; electronic excitation; renormalization and regularization; excitation energies; Karlsruhe basis sets; perturbation theory

Citation Formats

Li, Chenyang, Verma, Prakash, Hannon, Kevin P., and Evangelista, Francesco A. A low-cost approach to electronic excitation energies based on the driven similarity renormalization group. United States: N. p., 2017. Web. doi:10.1063/1.4997480.
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Li, Chenyang, Verma, Prakash, Hannon, Kevin P., & Evangelista, Francesco A. A low-cost approach to electronic excitation energies based on the driven similarity renormalization group. United States. doi:10.1063/1.4997480.
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Li, Chenyang, Verma, Prakash, Hannon, Kevin P., and Evangelista, Francesco A. Wed . "A low-cost approach to electronic excitation energies based on the driven similarity renormalization group". United States. doi:10.1063/1.4997480. https://www.osti.gov/servlets/purl/1474047.
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@article{osti_1474047,
title = {A low-cost approach to electronic excitation energies based on the driven similarity renormalization group},
author = {Li, Chenyang and Verma, Prakash and Hannon, Kevin P. and Evangelista, Francesco A.},
abstractNote = {Here, we propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree–Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.},
doi = {10.1063/1.4997480},
journal = {Journal of Chemical Physics},
number = 7,
volume = 147,
place = {United States},
year = {2017},
month = {8}
}
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DOI:  10.1063/1.4997480
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