Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio atom-atom potentials using CamCASP: Many-body potentials for
  the pyridine dimer   In Part I of this two-part investigation we described a methodology for the
development of robust, analytic, many-body atom-atom potentials for small
organic molecules from first principles and demonstrated how the CamCASP
program can be used to derive the damped, distributed multipole models for
pyridine. Here we demonstrate how the theoretical ideas for the short-range
models described in Part I, which are implemented in the CamCASP suite of
programs, can be used to develop a series of many-body potentials for the
pyridine system. Even the simplest of these potentials exhibit r.m.s. errors of
only about 0.6kJ mol-1 for the low-energy pyridine dimers, significantly
surpassing the best empirical potentials. Our best model is shown to support
eight stable minima, four of which have not been reported in the literature
before. Further, the functional form can be made systematically more elaborate
so as to improve the accuracy without a significant increase in the human-time
spent in their generation. We investigate the effects of anisotropy, rank of
multipoles, and choice of polarizability and dispersion models.

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The categories of this paper are: q-alg
35
The categories of this paper are: mtrl-th
1
The categories of this paper are: cs
6
The categories of this paper are: astro-ph
7
The categories of this paper are: hep-th
20
The categories of this paper are: acc-phys
12
The categories of this paper are: nucl-th
32
The categories of this paper are: atom-ph
17
The categories of this paper are: q-fin
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The categories of this paper are: chem-ph
27
The categories of this paper are: comp-gas
14
The categories of this paper are: math-ph
18
The categories of this paper are: econ
19
The categories of this paper are: eess
15
The categories of this paper are: nucl-ex
37
The categories of this paper are: supr-con