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- W2292029241 abstract "We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller–Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (ΔST) of the naphthyne isomers strongly depend on the equilibrium structures. For a consistent set of geometries, the ΔST values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples." @default.
- W2292029241 created "2016-06-24" @default.
- W2292029241 creator A5044756371 @default.
- W2292029241 creator A5073342658 @default.
- W2292029241 creator A5090917114 @default.
- W2292029241 date "2016-05-26" @default.
- W2292029241 modified "2023-10-18" @default.
- W2292029241 title "An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory" @default.
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