Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: High-Level Coupled-Cluster Energetics by Merging Moment Expansions with
  Selected Configuration Interaction   Inspired by our earlier semi-stochastic work aimed at converging high-level
coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys.
Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a
novel form of the CC($P$;$Q$) theory in which the stochastic Quantum Monte
Carlo propagations, used to identify dominant higher-than-doubly excited
determinants, are replaced by the selected configuration interaction (CI)
approach using the CIPSI algorithm. The advantages of the resulting
CIPSI-driven CC($P$;$Q$) methodology are illustrated by a few molecular
examples, including the dissociation of $\mathrm{F_2}$ and the automerization
of cyclobutadiene, where we recover the electronic energies corresponding to
the CC calculations with a full treatment of singles, doubles, and triples
based on the information extracted from compact CI wave functions originating
from relatively inexpensive Hamiltonian diagonalizations.

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The categories of this paper are: funct-an
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The categories of this paper are: astro-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: alg-geom
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The categories of this paper are: quant-ph
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The categories of this paper are: cmp-lg
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The categories of this paper are: acc-phys
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The categories of this paper are: q-fin
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The categories of this paper are: cs
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The categories of this paper are: atom-ph
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The categories of this paper are: mtrl-th
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The categories of this paper are: hep-th
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The categories of this paper are: econ
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The categories of this paper are: q-bio
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The categories of this paper are: chem-ph
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The categories of this paper are: q-alg