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Emmanuel Giner 2019-03-25 22:35:27 +01:00
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This directory contains everything needed for the subset of the G2/97 set
The geometries, taken from the si.pdf of Scuseria \textit{et al}
https://aip.scitation.org/doi/suppl/10.1063/1.3247288
are in the Atoms and Molecules folders.
The format is :
charge, spin multiplicity
zmatrix ...
the distances are in Angstroms and angles in degree.
Then, the file Molecules/atomization_energies contains all atomization energies for the set taken from the paper of Klopper \textit{et al}
https://aip.scitation.org/doi/10.1063/1.4704796
the first row contains the valence-only atomization energies, the second row contains the corrections for core-core and core-valence correlation contributions.