From 5c9993eab96970469c53d03b049d0108babad9e1 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Mon, 25 Mar 2019 22:35:27 +0100
Subject: [PATCH] added README

---
 Ref/README | 14 ++++++++++++++
 1 file changed, 14 insertions(+)
 create mode 100644 Ref/README

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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.