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

Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

doi:10.1063/1.4997480

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

Journal Article · 16 August 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4997480 · OSTI ID:1474047

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^[2]; Hannon, Kevin P. ^[2];

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Emory Univ., Atlanta, GA (United States). Dept. of Chemistry and Cherry Emerson Center for Scientific Computation; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia (United States)
Emory Univ., Atlanta, GA (United States). Dept. of Chemistry and Cherry Emerson Center for Scientific Computation

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.

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Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); Alfred P. Sloan Foundation

Grant/Contract Number:: SC0016004

OSTI ID:: 1474047

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 147; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
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time dependent density functional theory
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