Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Assessment of Various Density Functionals and Basis Sets for the
  Calculation of Molecular Anharmonic Force Fields   In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established
the suitability of density functional theory (DFT) for the calculation of
molecular anharmonic force fields. In the present work, we have assessed a wide
variety of basis sets and exchange-correlation functionals for harmonic and
fundamental frequencies, equilibrium and ground-state rotational constants, and
thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator)
approximation. The fairly good performance of double-zeta plus polarization
basis sets for frequencies results from an error compensation between basis set
incompleteness and the intrinsic error of exchange-correlation functionals.
Triple-zeta plus polarization basis sets are recommended, with an additional
high-exponent $d$ function on second-row atoms. All conventional hybrid GGA
functionals perform about equally well: high-exchange hybrid GGA and meta-GGA
functionals designed for kinetics yield poor results, with the exception of of
the very recently developed BMK functional which takes a middle position along
with the HCTH/407 (second generation GGA) and TPSS (meta-GGA) functionals. MP2
performs similarly to these functionals but is inferior to hybrid GGAs such as
B3LYP and B97-1.

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The categories of this paper are: stat
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The categories of this paper are: hep-ex
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The categories of this paper are: gr-qc
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The categories of this paper are: quant-ph
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The categories of this paper are: q-bio
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The categories of this paper are: acc-phys
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The categories of this paper are: cond-mat
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The categories of this paper are: chao-dyn
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The categories of this paper are: q-fin
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The categories of this paper are: nlin
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The categories of this paper are: ao-sci
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The categories of this paper are: hep-ph
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The categories of this paper are: plasm-ph
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The categories of this paper are: adap-org
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The categories of this paper are: alg-geom
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The categories of this paper are: hep-lat