Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.

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Explicitly correlated local coupled‐cluster methods using pair natural orbitals (2018, methodology): “This was used in the early PAO-LCCSD (T) program of Schütz and Werner,(37) and to our best knowledge is still used in the DLPNO-CCSD(T) program of Riplinger and co-workers.(68,69,72) As shown in Figure 6 for the Isomer4 reaction, neglecting the close and weak pairs leads to much too small reaction e”
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning (2019, methodology): “Our CCSD(T)*/CBS method is a computationally ef ﬁ cient approximation of CCSD(T)/CBS energies that takes advantage of the linear-scaling domain-localized DPLNO-CCSD(T) method developed by Neese et al. 58 which is implemented in the ORCA software package 59 .”
Outsmarting Quantum Chemistry Through Transfer Learning (2018, methodology): “Our CCSD(T)*/CBS method is a computationally efficient approximation of CCSD(T)/CBS energies that takes advantage of the linear-scaling domain-localized DPLNO-CCSD(T) method developed by Neese et al 55 which is implemented in the ORCA software package 56 .”