Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Analyzing cases of significant nondynamic correlation with DFT using the
  Atomic Populations of Effectively Localized Electrons   Multireference effects are associated with degeneracies and near-degeneracies
of the ground state and are critical to a variety of systems. Most approximate
functionals of density functional theory (DFT) fail to properly describe these
effects. A number of diagnostics have been proposed that allow to estimate the
reliability of a given single-reference solution in this respect. Some of these
diagnostics however lack size-consistency, while remaining computationally
expensive. In this work we use the DFT method of determining atomic populations
of effectively localized electrons (APELE) as a novel diagnostic in this vein.
It is compared with several existing diagnostics of nondynamic correlation on
select exemplary systems. We show that the APELE method is on average in good
agreement with the existing diagnostics, while being both size-consistent and
less costly. It becomes particularly informative in cases involving bond
stretching or bond breaking. The APELE method is applied next to organic
diradicals like the bis-acridine dimer and the p-quinodimethane molecule which
possess unusually high nonlinear optical response, and to the reaction of
ethylene addition to Ni dithiolene, where our results shed some more light on
how the oxidation state of the Ni center may change when going from the initial
reactant to the product.

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The categories of this paper are: plasm-ph
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The categories of this paper are: solv-int
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The categories of this paper are: nucl-ex
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The categories of this paper are: cond-mat
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The categories of this paper are: econ
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The categories of this paper are: patt-sol
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The categories of this paper are: supr-con
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The categories of this paper are: comp-gas
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The categories of this paper are: math
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The categories of this paper are: q-fin
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The categories of this paper are: hep-lat
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The categories of this paper are: ao-sci
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The categories of this paper are: acc-phys
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The categories of this paper are: dg-ga
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The categories of this paper are: cmp-lg
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The categories of this paper are: mtrl-th