Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Intramolecular charge ordering in the multi molecular orbital system
  (TTM-TTP)I_3   Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we
examine the characteristics of frontier molecular orbitals using ab initio
(CASSCF/CASPT2) configurations interaction calculations. It is shown that the
singly-occupied and second-highest-occupied molecular orbitals are close to
each other, i.e., this compound should be regarded as a two-orbital system. By
dividing virtually the [TTM-TTP] molecule into three fragments, an effective
model is constructed to rationalize the origin of this picture. In order to
investigate the low-temperature symmetry breaking experimentally observed in
the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is
analyzed from CASPT2 calculations. Our inspection supports and explains the
speculated intramolecular charge ordering which is likely to give rise to
low-energy magnetic properties.

26
The categories of this paper are: bayes-an
35
The categories of this paper are: mtrl-th
9
The categories of this paper are: nlin
22
The categories of this paper are: chao-dyn
20
The categories of this paper are: acc-phys
23
The categories of this paper are: solv-int
30
The categories of this paper are: q-alg
13
The categories of this paper are: quant-ph
5
The categories of this paper are: gr-qc
6
The categories of this paper are: astro-ph
37
The categories of this paper are: supr-con
25
The categories of this paper are: patt-sol
11
The categories of this paper are: hep-lat
24
The categories of this paper are: dg-ga
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The categories of this paper are: q-fin
29
The categories of this paper are: funct-an