Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Assessment of density functional approximations for the hemibonded
  structure of water dimer radical cation   Due to the severe self-interaction errors associated with some density
functional approximations, conventional density functionals often fail to
dissociate the hemibonded structure of water dimer radical cation (H2O)2+ into
the correct fragments: H2O and H2O+. Consequently, the binding energy of the
hemibonded structure (H2O)2+ is not well-defined. For a comprehensive
comparison of different functionals for this system, we propose three criteria:
(i) The binding energies, (ii) the relative energies between the conformers of
the water dimer radical cation, and (iii) the dissociation curves predicted by
different functionals. The long-range corrected (LC) double-hybrid functional,
omegaB97X-2(LP) [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2009, 131,
174105.], is shown to perform reasonably well based on these three criteria.
Reasons that LC hybrid functionals generally work better than conventional
density functionals for hemibonded systems are also explained in this work.

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The categories of this paper are: chao-dyn
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The categories of this paper are: bayes-an
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The categories of this paper are: patt-sol
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The categories of this paper are: hep-lat
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The categories of this paper are: funct-an
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The categories of this paper are: q-fin
1
The categories of this paper are: cs
34
The categories of this paper are: chem-ph
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The categories of this paper are: eess
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The categories of this paper are: math-ph
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The categories of this paper are: hep-ex
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The categories of this paper are: plasm-ph
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The categories of this paper are: econ
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The categories of this paper are: gr-qc
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The categories of this paper are: atom-ph
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The categories of this paper are: math