Local energy decomposition analysis provides a breakdown of the domain‐based local pair natural orbital CCSD(T) [DLPNO‐CCSD(T)] energy into additive contributions representing the interaction between pairs of user‐defined fragments. Each of these fragment‐pairwise components can be further decomposed into a sum of physically meaningful terms, such as electrostatics, dispersion, and exchange. In this study, the dependence of such energy terms on the basis set size, the approximations used for the two‐electron integrals, and the localization scheme used for the virtual orbitals have been carefully evaluated on the interaction energies of the S66 benchmark set. A comparison with the energy components obtained at the SAPT2 + (3)δMP2 level of Sy...
There has been a growing interest in quantitative predictions of the intermolecular binding energy o...
Localized molecular orbital energy decomposition analysis and symmetry-adapted perturbation theory (...
In this study we examine the accuracy of domain-based local pair natural orbital coupled cluster the...
The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-base...
Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments ca...
The development of post-Hartree–Fock (post-HF) energy decomposition schemes that are able to decompo...
The linear-scaling local coupled cluster method DLPNO-CCSD(T) allows calculations on systems contain...
The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged a...
It is well-known that the basis set limit is difficult to reach in correlated post Hartree–Fock ab i...
An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order M...
Dynamic electron correlation methods are known to have a computational cost that scales with a high ...
Interaction energies computed with density functional theory can be divided into physically meaningf...
Local correlation theories have been developed in two main flavors: (1) “direct” local correlation m...
Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments ca...
Within the framework of symmetry-adapted perturbation theories the intermolecular interaction energy...
There has been a growing interest in quantitative predictions of the intermolecular binding energy o...
Localized molecular orbital energy decomposition analysis and symmetry-adapted perturbation theory (...
In this study we examine the accuracy of domain-based local pair natural orbital coupled cluster the...
The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-base...
Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments ca...
The development of post-Hartree–Fock (post-HF) energy decomposition schemes that are able to decompo...
The linear-scaling local coupled cluster method DLPNO-CCSD(T) allows calculations on systems contain...
The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged a...
It is well-known that the basis set limit is difficult to reach in correlated post Hartree–Fock ab i...
An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order M...
Dynamic electron correlation methods are known to have a computational cost that scales with a high ...
Interaction energies computed with density functional theory can be divided into physically meaningf...
Local correlation theories have been developed in two main flavors: (1) “direct” local correlation m...
Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments ca...
Within the framework of symmetry-adapted perturbation theories the intermolecular interaction energy...
There has been a growing interest in quantitative predictions of the intermolecular binding energy o...
Localized molecular orbital energy decomposition analysis and symmetry-adapted perturbation theory (...
In this study we examine the accuracy of domain-based local pair natural orbital coupled cluster the...