Driven similarity renormalization group: Third-order multireference perturbation theory

Li, Chenyang; Evangelista, Francesco A.

doi:10.1063/1.4979016

Driven similarity renormalization group: Third-order multireference perturbation theory

Journal Article · Tue Mar 28 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4979016· OSTI ID:1351290

^[1]; ^[2]

Emory Univ., Atlanta, GA (United States); Emory University
Emory Univ., Atlanta, GA (United States)

Here, a third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N⁶) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F₂, H₂O₂, C₂H₆, and N₂ along the F–F, O–O, C–C, and N–N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbation theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (Δ_ST = E_T–E_S) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic Δ_ST is 3.9 kcal mol^–1, a value that is within 0.1 kcal mol^–1 from multireference coupled cluster results.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0016004

OSTI ID:: 1351290

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 146; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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