Formic Acid Monomer and Dimer

The deposited data sets were used to obtain representations
of potential energy surfaces (PESs) for formic acid monomer
(FAM) and dimer (FAD) molecules using a neural network of
the PhysNet type [1]. The PES are used to investigate the
vibrational dynamics of FAM and FAD using machine-learned
PESs at the MP2/aug-cc-pVTZ and transfer-learned to the
CCSD(T)/aug-cc-pVTZ levels of theory.

The data sets contain structures for FAM, FAD (H-bonded
and two monomers) and different substructures including
H2, CH4, H2O, CO, H3COH, H2CO. Reference data was calculated
at two different levels of quantum chemical theory. In total,
26000 structures were calculated at the MP2/aug-cc-pVTZ
level of theory and 866 (425 for FAM and 441 for FAD)
at the CCSD(T)/aug-cc-pVTZ level. The CCSD(T) data was
used for transfer learning. The ab initio calculations
of energies, forces and dipole moments were performed
using MOLPRO [2].

For more details, see https://arxiv.org/abs/2109.08407v2

---------------------------------------------------------------------------------------
HOW TO CITE:

When using this dataset, please cite the following paper:
Käser, S. and Meuwly, M.
"Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics
 and Dissociation Energies for the Formic Acid Monomer and Dimer", arxiv.org/abs/2109.08407v2.

and the digital object identifier (DOI):
Käser, S. and Meuwly, M. (2021).
Formic Acid Monomer and Dimer. Zenodo. http://doi.org/10.5281/zenodo.5583206

---------------------------------------------------------------------------------------

[1] Unke, O. T.; Meuwly, M. J. Chem. Theory Comput. 2019, 15, 3678–3693
[2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; et al. https://www.molpro.net