Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Energetics of (H2O)20 Isomers by means of F12 Canonical and Localized
  Coupled Cluster Methods   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 find that PNO-LCCSD(T)-F12b approaches with "Tight"
cutoffs are generally capable of reproducing canonical CCSD(T) interaction
energies to within ~0.25% and isomerization energies to ~1.5%, while requiring
only a fraction of the canonical computational cost. However, basis set
convergence patterns and effect of counterpoise corrections are more erratic
than for canonical calculations, highlighting the need for canonical benchmarks
on closely related systems.

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The categories of this paper are: bayes-an
31
The categories of this paper are: ao-sci
8
The categories of this paper are: hep-ex
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The categories of this paper are: math-ph
35
The categories of this paper are: mtrl-th
1
The categories of this paper are: cs
6
The categories of this paper are: astro-ph
27
The categories of this paper are: comp-gas
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The categories of this paper are: atom-ph
0
The categories of this paper are: hep-ph
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The categories of this paper are: hep-th
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The categories of this paper are: nucl-th
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The categories of this paper are: nucl-ex
4
The categories of this paper are: cond-mat
11
The categories of this paper are: hep-lat
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The categories of this paper are: q-alg