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- W2095494780 endingPage "1172" @default.
- W2095494780 startingPage "1161" @default.
- W2095494780 abstract "In this work, the accuracy of the second-order incremental expansion using the domain-specific basis set approach is tested for 20 cationic metal-aqua and 25 cationic metal-amine complexes. The accuracy of the approach is analysed by the statistical measures range, arithmetic mean, mean absolute deviation, root mean square deviation and standard deviation. Using these measures we find that the error due to the local approximations decreases with increasing basis set. Next we construct a local virtual space using projected atomic orbitals (PAOs). The accuracy of the incremental series in combination with a distance-based truncation of the PAO space is analysed and compared to the convergence of the incremental series within the domain-specific basis set approach. Furthermore, we establish the recently proposed incremental CCSD(T)|MP2 method as a benchmark method to obtain highly accurate CCSD(T) energies. In combination with a basis set of quintuple-ζ quality we establish benchmarks for the binding energies of the investigated complexes. Finally, we use the inc-CCSD(T)|MP2/aV5Z’ binding energies of 45 complexes and 34 dissociation reactions to compute the accuracy of several state of the art density functional theory (DFT) functionals like BP86, B3LYP, CAM-B3LYP, M06, PBE0 and TPSSh. With our implementation of the incremental scheme it was possible to compute the inc-CCSD(T)|MP2/aV5Z’ energy for Al(H2O)3+ 25 (6106 AOs)." @default.
- W2095494780 created "2016-06-24" @default.
- W2095494780 creator A5064406009 @default.
- W2095494780 creator A5081788489 @default.
- W2095494780 date "2013-03-28" @default.
- W2095494780 modified "2023-10-05" @default.
- W2095494780 title "Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes" @default.
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