Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Predicting C-H/$\pi$ interactions with nonlocal density functional
  theory   We examine the performance of a recently developed nonlocal density
functional in predicting a model noncovalent interaction, the weak bond between
an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a
significant improvement over traditional density functionals, providing results
which compare favorably to high-level quantum-chemistry techniques but at
considerably lower computational cost. Interaction energies in several model
C-H/$\pi$ systems are in generally good agreement with coupled-cluster
calculations, though equilibrium distances are consistently overpredicted when
using the revPBE functional for exchange. The new functional correctly predicts
changes in energy upon addition of halogen substituents.

26
The categories of this paper are: bayes-an
7
The categories of this paper are: hep-th
12
The categories of this paper are: nucl-th
8
The categories of this paper are: hep-ex
13
The categories of this paper are: quant-ph
21
The categories of this paper are: adap-org
9
The categories of this paper are: nlin
35
The categories of this paper are: mtrl-th
19
The categories of this paper are: eess
30
The categories of this paper are: q-alg
37
The categories of this paper are: supr-con
14
The categories of this paper are: math-ph
31
The categories of this paper are: ao-sci
28
The categories of this paper are: alg-geom
24
The categories of this paper are: dg-ga
5
The categories of this paper are: gr-qc