Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Sylvetsky, Nitai"'
Autor:
Sylvetsky, Nitai, Martin, Jan M. L.
Publikováno v:
AIP Conference Proceedings 2343, 020003 (2021)
We consider the performance of combined PNO-F12 approaches for the dissociation energy of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2 corrections. We fin
Externí odkaz:
http://arxiv.org/abs/2002.01749
Publikováno v:
J. Chem. Theory Comput. 16, 3641-3653 (2020)
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we apply both
Externí odkaz:
http://arxiv.org/abs/2001.08641
Autor:
Martin, Jan M. L., Sylvetsky, Nitai
Scalar relativistic corrections to atomization energies of 1st-and 2nd-row molecules can be rationalized in terms of a simple additive model, linear in changes in atomic s populations. In a sample of 200 first-and second-row molecules, such a model c
Externí odkaz:
http://arxiv.org/abs/1807.09513
Publikováno v:
J. Chem. Phys. 149, 154109 (2018)
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed further light on this issue, the basis set limits of CCSD (coupled cluster t
Externí odkaz:
http://arxiv.org/abs/1807.06058
Autor:
Sylvetsky, Nitai, Martin, Jan M. L.
Publikováno v:
Mol. Phys. 117, 1078-1087 (2019)
The inner-shell correlation contributions to the total atomization energies (TAEs) of the W4-17 computational thermochemistry benchmark have been determined at the CCSD(T) level near the basis set limit using several families of core correlation basi
Externí odkaz:
http://arxiv.org/abs/1805.02000
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 "high-level corrections" are treated adequately well using a com
Externí odkaz:
http://arxiv.org/abs/1712.09395
Publikováno v:
J. Chem. Phys. 147, 134106 (2017)
We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional d
Externí odkaz:
http://arxiv.org/abs/1709.03774
Publikováno v:
AIP Conference Proceedings 1906, 030005 (2017)
We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradi
Externí odkaz:
http://arxiv.org/abs/1705.01889
Publikováno v:
AIP Conference Proceedings 1906, 030006 (2017)
Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems
Externí odkaz:
http://arxiv.org/abs/1705.01891
Publikováno v:
Journal of Chemical Physics 144, 214101 (2016)
In the context of high-accuracy computational thermochemistry, the valence CCSD correlation component of molecular atomization energies present the most severe basis set convergence problem, followed by the (T) component. In the present paper, we mak
Externí odkaz:
http://arxiv.org/abs/1605.03398