Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Transfer Learned Potential Energy Surfaces: Accurate Anharmonic
  Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer
  and Dimer   The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is
investigated from machine-learned potential energy surfaces at the MP2
(PES$_{\rm MP2}$) and transfer-learned (PES$_{\rm TL}$) to the CCSD(T) levels
of theory. The normal modes and anharmonic frequencies of all modes below 2000
cm$^{-1}$ agree favourably with experiment whereas the OH-stretch mode is
challenging for FAM and FAD from normal mode analyses and finite-temperature MD
simulations. VPT2 calculations on PES$_{\rm TL}$ for FAM reproduce the
experimental OH frequency to within 22 cm$^{-1}$. For FAD the VPT2 calculations
find the high-frequency OH stretch at 3011cm$^{-1}$, compared with an
experimentally reported, broad ($\sim 100$ cm$^{-1}$) absorption band with
center frequency estimated at $\sim 3050$ cm$^{-1}$. In agreement with earlier
reports, MD simulations at higher temperature shift the position of the
OH-stretch in FAM to the red, consistent with improved sampling of the
anharmonic regions of the PES. However, for FAD the OH-stretch shifts to the
blue and for temperatures higher than 1000 K the dimer partly or fully
dissociates using PES$_{\rm TL}$. Including zero-point energy corrections from
diffusion Monte Carlo simulations for FAM and FAD and corrections due to basis
set superposition and completeness errors yield a dissociation energy of $D_0 =
-14.23 \pm 0.08$ kcal/mol compared with an experimentally determined value of
$-14.22 \pm 0.12$ kcal/mol.

29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
33
The categories of this paper are: plasm-ph
8
The categories of this paper are: hep-ex
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The categories of this paper are: patt-sol
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The categories of this paper are: q-alg
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The categories of this paper are: chem-ph
11
The categories of this paper are: hep-lat
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The categories of this paper are: stat
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The categories of this paper are: alg-geom
7
The categories of this paper are: hep-th
5
The categories of this paper are: gr-qc
32
The categories of this paper are: atom-ph
10
The categories of this paper are: q-bio
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The categories of this paper are: cmp-lg
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The categories of this paper are: adap-org