Driven similarity renormalization group for excited states: A state-averaged perturbation theory

Li, Chenyang; Evangelista, Francesco A.

doi:10.1063/1.5019793

Driven similarity renormalization group for excited states: A state-averaged perturbation theory

Journal Article · Fri Mar 23 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5019793· OSTI ID:1511175

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Emory Univ., Atlanta, GA (United States); none
Emory Univ., Atlanta, GA (United States)

The multireference driven similarity renormalization group (MRDSRG) approach [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)] is generalized to treat quasi-degenerate electronic excited states. The new scheme, termed state-averaged (SA) MRDSRG, is a state-universal approach that considers an ensemble of quasi-degenerate states on an equal footing. Using the SA-MRDSRG framework, we implement second- (SA-DSRG-PT2) and third-order (SA-DSRG-PT3) perturbation theories. These perturbation theories can treat a manifold of near-degenerate states at the cost of a single state-specific computation. At the same time, they have several desirable properties: (1) they are intruder-free and size-extensive, (2) their energy expressions can be evaluated non-iteratively and require at most the three-body density cumulant of the reference states, and (3) the reference states are allowed to relax in the presence of dynamical correlation effects. Numerical benchmarks on the potential energy surfaces of lithium fluoride, ammonia, and the penta-2,4-dieniminium cation reveal that the SA-DSRG-PT2 method yields results with accuracy similar to that of other second-order quasi-degenerate perturbation theories. The SA-DSRG-PT3 results are instead consistent with those from multireference configuration interaction with singles and doubles (MRCISD). Finally, we compute the vertical excitation energies of (E,E)-1,3,5,7-octatetraene. As a result, the ordering of the lowest three states is predicted to be 2¹A ^–_g <1 ¹B ⁺_u <1 ¹B ^–_u by both SA-DSRG-PT2 and SA-DSRG-PT3, in accordance with MRCISD plus Davidson correction.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0016004

OSTI ID:: 1511175

Alternate ID(s):: OSTI ID: 1429144
OSTI ID: 1925217

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 148; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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