Zobrazeno 1 - 10
of 76
pro vyhledávání: '"Semidalas, Emmanouil"'
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a relatively
Externí odkaz:
http://arxiv.org/abs/2410.01358
We have investigated the title question for both a subset of the W4-11 total atomization energies benchmark, and for the A24x8 noncovalent interactions benchmark. Overall, counterpoise corrections to post-CCSD(T) contributions are about two orders of
Externí odkaz:
http://arxiv.org/abs/2408.10034
Publikováno v:
J. Phys. Chem. A 128, 7462-7470 (2024)
Basis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like systems, or from fitting extrapolation parameters to reference energetics
Externí odkaz:
http://arxiv.org/abs/2405.04658
Publikováno v:
J. Phys. Chem. A 128, 1715-1724 (2024)
High-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated \textit{ab initio} thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enable sub-kJ/mol accuracy in gas-phase thermochemical properties. Their b
Externí odkaz:
http://arxiv.org/abs/2312.09062
Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we consider their importance for water clusters, specifically, eight isomer
Externí odkaz:
http://arxiv.org/abs/2308.06120
Autor:
Spiegel, Maciej, Semidalas, Emmanouil, Martin, Jan M. L., Bentley, Megan R., Stanton, John F.
Publikováno v:
Mol. Phys. 122, e2252114 (2024)
The importance of post-CCSD(T) corrections as high as CCSDTQ56 for ground-state spectroscopic constants ($D_e$, $\omega_e$, $\omega_ex_e$, and $\alpha_e$) has been surveyed for a sample of two dozen mostly heavy-atom diatomics spanning a broad range
Externí odkaz:
http://arxiv.org/abs/2307.14694
Publikováno v:
Phys. Chem. Chem. Phys. 24, 25555-25570 (2022)
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional CCSD(T)/sano-
Externí odkaz:
http://arxiv.org/abs/2208.01500
Publikováno v:
Journal of Computational Chemistry 43, 1690-1700 (2022)
Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: JK (Coulomb-exchange fitting), RI-MP2 (resolution of the identity MP2), and CABS (complementary auxiliary basis set). If unavailable f
Externí odkaz:
http://arxiv.org/abs/2204.06973
Publikováno v:
J. Chem. Theor. Comput. 18, 883-898 (2022)
We have revisited the MOBH35 (Metal-Organic Barrier Heights, 35 reactions) benchmark [Iron, M. A.; Janes, T. J. Phys. Chem. A 2019, 123 (17), 3761-3781; ibid. 2019, 123, 6379-6380] for realistic organometallic catalytic reactions, using both canonica
Externí odkaz:
http://arxiv.org/abs/2111.04777
Publikováno v:
AIP Conference Proceedings 2611, 020016 (2022)
The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/mol) for the low-cost composite approaches from the SILVER reference in
Externí odkaz:
http://arxiv.org/abs/2111.01882