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