srDFT_G2/Ref
2019-03-26 15:58:26 +01:00
..
Atoms added atoms 2019-03-25 22:17:20 +01:00
Inputs_G1 updated Input_G1 2019-03-26 15:58:26 +01:00
Molecules updated qp_create_ezfio_from_g09_zmat 2019-03-26 14:26:07 +01:00
atomization_energies added all z matrix format 2019-03-25 22:12:44 +01:00
HauKlo-JCP-12-sup.pdf added papers from Klopper 2019-03-25 23:08:10 +01:00
HauKlo-JCP-12.pdf added papers from Klopper 2019-03-25 23:08:10 +01:00
README added README 2019-03-25 22:35:27 +01:00

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.