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# Assessment of Model Chemistries for Noncovalent Interactions

journal contribution

posted on 2006-07-11, 00:00 authored by Yan Zhao, Donald G. TruhlarIn the present study, we report tests of 57 model chemistry methods for calculating
binding energies of 31 diverse van der Waals molecules arranged in five databases of
noncovalent interaction energies. The model chemistries studied include wave function theory
(WFT), density functional theory (DFT), and combined wave function-density-functional-theory
(CWFDFT), and they include methods whose computational effort scales (for large systems)
as

*N*^{7},*N*^{6},*N*^{5}, and*N*^{4}, where*N*is the number of atoms. The model chemistries include 2 CWFDFT*N*^{7}models, 4 multilevel WFT*N*^{7}models, 5 single-level WFT*N*^{7}models, 4 CWFDFT*N*^{6}models, 3 multilevel WFT*N*^{6}models, 11 single-level WFT*N*^{6}models, 5 CWFDFT*N*^{5}models, 10 single-level WFT*N*^{5}models, 4 multilevel WFT*N*^{5}models, 4 single-level DFT*N*^{4}models, and 5 single-level WFT*N*^{4}models. We draw the following conclusions based on the mean absolute errors in 31 noncovalent binding energies: (1) MCG3-MPW gives the best performance for predicting the binding energies of these noncovalent complexes. (2) MCQCISD-MPWB and MCQCISD-MPW are the best two*N*^{6}methods. (3) M05-2X is the best single-level method for these noncovalent complexes. These four methods should facilitate useful calculations on a wide variety of practical applications involving hydrogen bonding, charge-transfer complexes, dipole interactions, weak (dispersion-like) interactions, and π···π stacking. If a user is interested in only a particular type of noncovalent interactions, though, some other methods, may be recommended for especially favorable performance/cost ratios. For example, BMC-CCSD has an outstanding performance for hydrogen bonding, and PWB6K has an outstanding cost-adjusted performance for dipole interaction calculations on very large systems. We also show that M05-2X performs well for interactions of amino acid pair residues.## History

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noncovalent interaction energies57 model chemistry methods5 CWFDFT N 5 modelsmodel chemistriesWFT N 5 modelsDFT N 4 modelsbinding energiesacid pair residuesWFTN 5 models2 CWFDFT N 7 modelsnoncovalent complexesWFT N 7 modelsN 6 methods6KWFT N 4 modelsWFT N 6 modelswave function theory4 CWFDFT N 6 modelsMCGPWBvan der Waals molecules

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