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pro vyhledávání: '"Martin, Jan M. L."'
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence from quan
Externí odkaz:
http://arxiv.org/abs/2410.12603
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
Autor:
Mehta, Nisha, Martin, Jan M. L.
This article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n$-$1)d and (n$-$1)sp correlation. The incorporation of inner-shell (n$-$1)d correlati
Externí odkaz:
http://arxiv.org/abs/2405.05338
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
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
Autor:
Mehta, Nisha, Martin, Jan M. L.
Publikováno v:
J. Comput. Chem. 45, 1017-1032 (2024)
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these can be reduc
Externí odkaz:
http://arxiv.org/abs/2309.12184
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:
Semdalas, Emmanouil, Martin, Jan M. L.
Publikováno v:
Mol. Phys. 122, e2263593 (2024)
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained against the large and chemically diverse GMTKN55 benchmark suite have de
Externí odkaz:
http://arxiv.org/abs/2308.06079
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