Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes

Anacker, Tony; Friedrich, Joachim

doi:10.1080/00268976.2013.781693

Cited by 8 publications

(19 citation statements)

References 123 publications

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“…Our fully automated incremental scheme was used to calculate the incremental CCSD(T)

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MP2 and CCSD(T)(F12*)

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MP2‐F12 energies . All incremental calculations were truncated at second order.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Our fully automated incremental scheme was used to calculate the incremental CCSD(T)jMP2 and CCSD(T)(F12*)jMP2-F12 energies. [12,77] All incremental calculations were truncated at second order. The domain-specific basis set approach is used with the small SV basis set for the environment and a value of 3.0 a 0 for t main .…”

Section: Incremental Calculationsmentioning

confidence: 99%

“…In our previous work, we implemented a fully automated version of the incremental scheme for CCSD, CCSD(T), and explicitly correlated coupled‐cluster . The applicability of the incremental scheme was shown for organic and inorganic compounds and molecular clusters …”

Section: Introductionmentioning

confidence: 99%

“…[70][71][72] The applicability of the incremental scheme was shown for organic [67,71,73] and inorganic compounds [66] and molecular clusters. [71,[74][75][76][77] To establish new reference values for the interaction energies of four water icosamers, we investigate this interaction energies at MP2 and CCSD(T) level using basis sets up to quintuple-f quality, we analyze the CP contribution, perform a CBS extrapolation, compute the core-valence contributions, and apply explicitly correlated CCSD(T) and MP2. We systematically analyze the convergence of the interaction energy to the CBS limit with all of these methods to show that the actual benchmarks of the four water icosamers from Xantheas and coworkers [4] are not accurate enough.…”

Section: Introductionmentioning

confidence: 99%

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New accurate benchmark energies for large water clusters: DFT is better than expected

Anacker

Friedrich

2014

J Comput Chem

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In this work, we use MP2 and coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] as well as their corresponding explicitly correlated (F12) counterparts to compute the interaction energies of water icosamers. The incremental scheme is used to compute benchmark energies at the CCSD(T)/CBS(45) and CCSD(T)(F12*)/cc-pVQZ-F12 level of theory. The four structures, dodecahedron, edge sharing, face sharing, and fused cubes, are part of the WATER27 test set and therefore, highly accurate interaction energies are required. All methods applied in this work lead to new benchmark energies for these four systems. To obtain these values, we carefully analyze the convergence of the interaction energies with respect to the basis set. Furthermore, we investigate the influence of the basis set superposition error and the core-valence correlation. The interaction energies are: dodecahedron -198.6 kcal/mol, edge sharing -209.7 kcal/mol, face sharing -208.0 kcal/mol, and fused cubes -208.0 kcal/mol. For water clusters, we recommend to use the PW6B95 density functional of Truhlar in combination with Grimme's dispersion correction (D3), as the mean absolute error is 0.9 and the root mean-squared deviation is only 1.4 kcal/mol.

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“…Our fully automated incremental scheme was used to calculate the incremental CCSD(T)

|

MP2 and CCSD(T)(F12*)

|

MP2‐F12 energies . All incremental calculations were truncated at second order.…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Incremental Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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New accurate benchmark energies for large water clusters: DFT is better than expected

Anacker

Friedrich

2014

J Comput Chem

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“…81 The acronym aCVXZ' basis represents the cc-pwCVXZ basis for Al, cc-pVXZ for H, and aug-cc-pVXZ (25) Using DLPNO-CCSD(T), it is required to set tight thresholds for the PNOs describing non-covalent interactions. Therefore, both the normalPNO and tightPNO thresholds were used.…”

Section: Local Treatment For Large Systemsmentioning

confidence: 99%

Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme

2016

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Minimal basis sets, denoted DSBSenv, have been developed based on the segmented basis sets of Ahlrichs and co-workers for use as environmental basis set for the domainspecific basis set incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of this minimal basis within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and the resolution-of-the-identity.The accuracy of these auxiliary sets has been validated by calculations on a test set containing small-to medium-sized molecules. The errors due to density fitting are about two to four orders of magnitude smaller than the basis set incompleteness error of the

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Accurate calculation of binding energies for molecular clusters – Assessment of different models

Friedrich

Fiedler

2016

Chemical Physics

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Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes

Cited by 8 publications

References 123 publications

New accurate benchmark energies for large water clusters: DFT is better than expected

New accurate benchmark energies for large water clusters: DFT is better than expected

Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme

Accurate calculation of binding energies for molecular clusters – Assessment of different models

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