Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
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Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
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Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
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Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
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The ORCA program system
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An overlap fitted chain of spheres exchange method
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Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A “chain-of-spheres” algorithm for the Hartree-Fock exchange
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Basis-set convergence of correlated calculations on water
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Basis-set convergence in correlated calculations on Ne, N2, and H2O
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The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes
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MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration
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MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets
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Accurate Coulomb-fitting basis sets for H to Rn
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State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Effect of the damping function in dispersion corrected density functional theory
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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Intermolecular symmetry-adapted perturbation theory study of large organic complexes
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Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods
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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
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Steric “attraction”: not by dispersion alone
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Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons
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Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
10.1021/cr00031a008 · doi-reference
Symmetry-adapted perturbation theory of intermolecular forces
10.1002/wcms.86 · doi-reference
Herringbone Pattern and CH-π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons
10.1002/cphc.201600586 · doi-reference
Van Der Waals heterogeneous layer-layer carbon nanostructures involving π···H-C-C-H···π···H-C-C-H stacking based on graphene and graphane sheets
10.1002/jcc.24743 · doi-reference
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
10.1063/1.3426316 · doi-reference
Noncovalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals
10.1021/acs.chemmater.6b01340 · doi-reference
