Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Improving excited state potential energy surfaces via optimal orbital
  shapes   We demonstrate that, rather than resorting to high-cost dynamic correlation
methods, qualitative failures in excited-state potential energy surface
predictions can often be remedied at no additional cost by ensuring that
optimal molecular orbitals are used for each individual excited state. This
approach also avoids the weighting choices required by state-averaging and
dynamic weighting and obviates their need for expensive wave function response
calculations when relaxing excited state geometries. Although multi-state
approaches are of course preferred near conical intersections, other features
of excited-state potential energy surfaces can benefit significantly from our
single state approach. In three different systems, including a double bond
dissociation, a biologically relevant amino hydrogen dissociation, and an
amino-to-ring intramolecular charge transfer, we show that state-specific
orbitals offer qualitative improvements over the state-averaged status quo.

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The categories of this paper are: chem-ph
23
The categories of this paper are: solv-int
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The categories of this paper are: mtrl-th
32
The categories of this paper are: atom-ph
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The categories of this paper are: alg-geom
21
The categories of this paper are: adap-org
12
The categories of this paper are: nucl-th
24
The categories of this paper are: dg-ga
8
The categories of this paper are: hep-ex
33
The categories of this paper are: plasm-ph
18
The categories of this paper are: econ
20
The categories of this paper are: acc-phys
31
The categories of this paper are: ao-sci
17
The categories of this paper are: q-fin
30
The categories of this paper are: q-alg
10
The categories of this paper are: q-bio