Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: MP2-F12 basis set convergence near the complete basis set limit: are $h$
  functions sufficient?   We have investigated the title question for the W4-08 thermochemical
benchmark using partial-wave truncations of a large reference (REF) basis set,
as well as for standard F12-optimized basis sets. With the REF basis set, the
root mean square (RMS) contribution of i functions to the total atomization
energies (TAEs) is about 0.01 kcal/mol, the largest individual contributions
being 0.04 kcal/mol for \ce{P2} and \ce{P4}. However, even for these cases,
basis set extrapolation from \{g,h\} basis sets adequately addresses the
problem. Using basis sets insufficiently saturated in the $spdfgh$ angular
momenta may lead to exaggerated $i$ function contributions. For extrapolation
from $spdfg$ and $spdfgh$ basis sets, basis set convergence appears to be quite
close to the theoretical asymptotic $\propto L^{-7}$ behavior. We hence
conclude that $h$ functions are sufficient even for highly demanding F12
applications. With one-parameter extrapolation, $spdf$ and $spdfg$ basis sets
are adequate, with aug-cc-pV\{T,Q\}Z-F12 yielding RMSD=0.03 kcal/mol.

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The categories of this paper are: plasm-ph
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The categories of this paper are: patt-sol
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The categories of this paper are: q-fin
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The categories of this paper are: hep-ph
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The categories of this paper are: cond-mat
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The categories of this paper are: nucl-th
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The categories of this paper are: funct-an
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The categories of this paper are: dg-ga
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The categories of this paper are: chem-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: atom-ph
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The categories of this paper are: acc-phys