213 citations · 784 across the 17 of their papers we have counts for
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Which model density is best in pair natural orbital local correlation theory?
Reka A. Horvath, Kesha Sorathia, Isabelle Saint +1
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of…
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets
Kesha Sorathia, Damyan Frantzov, David P. Tew
Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is neces…
A regularized second-order correlation method from Green's function theory
Christopher J. N. Coveney, David P. Tew
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brilloui…