From cb6f790e5d6749e92d15d91ab060538e691e31d4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Fri, 27 Sep 2019 10:50:41 +0200
Subject: [PATCH] Rename and and fix comment

---
 ...r_aug-cc-pVDZ.dat => water_CC3_aug-cc-pVDZ.dat} |  0
 ...cc-pVQZ_CCSD.dat => water_CCSD_aug-cc-pVQZ.dat} | 12 ++++++------
 ...r_6-31pGs_B3LYP.dat => water_B3LYP_6-31pGs.dat} | 14 +++++++-------
 3 files changed, 13 insertions(+), 13 deletions(-)
 rename static/data/abs/{water_aug-cc-pVDZ.dat => water_CC3_aug-cc-pVDZ.dat} (100%)
 rename static/data/fluo/{water_aug-cc-pVQZ_CCSD.dat => water_CCSD_aug-cc-pVQZ.dat} (66%)
 rename static/data/zpe/{water_6-31pGs_B3LYP.dat => water_B3LYP_6-31pGs.dat} (62%)

diff --git a/static/data/abs/water_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat
similarity index 100%
rename from static/data/abs/water_aug-cc-pVDZ.dat
rename to static/data/abs/water_CC3_aug-cc-pVDZ.dat
diff --git a/static/data/fluo/water_aug-cc-pVQZ_CCSD.dat b/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
similarity index 66%
rename from static/data/fluo/water_aug-cc-pVQZ_CCSD.dat
rename to static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
index 5e5090c9..17965d6c 100644
--- a/static/data/fluo/water_aug-cc-pVQZ_CCSD.dat
+++ b/static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
@@ -1,9 +1,9 @@
-# Molecule   : Water
-# Comment    : 0-0 energies of the water molecule
-# code    : Molpro
-# method  : CCSD,aug-cc-pVQZ
-# geom    : CC2,cc-pVDZ 
-# DOI        : 10.1021/acs.jctc.8b00406
+# Molecule : Water
+# Comment  : Fluorescence energies of the water molecule
+# code     : Molpro
+# method   : CCSD,aug-cc-pVQZ
+# geom     : CC2,cc-pVDZ 
+# DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state             Energies (eV)
 #######################  #######################   #############
diff --git a/static/data/zpe/water_6-31pGs_B3LYP.dat b/static/data/zpe/water_B3LYP_6-31pGs.dat
similarity index 62%
rename from static/data/zpe/water_6-31pGs_B3LYP.dat
rename to static/data/zpe/water_B3LYP_6-31pGs.dat
index 881e5b57..47750a4d 100644
--- a/static/data/zpe/water_6-31pGs_B3LYP.dat
+++ b/static/data/zpe/water_B3LYP_6-31pGs.dat
@@ -1,10 +1,10 @@
-# Molecule   : Water
-# Comment    : 0-0 energies of the water molecule
-# code   : Gaussian16
-# GS    : CC3,aug-cc-pVTZ 
-# ES    : CC2,cc-pVDZ 
-# method : B3LYP,6-31+G*
-# DOI        : 10.1021/acs.jctc.8b00406
+# Molecule  : Water
+# Comment   : Delta ZPE energies of the water molecule
+# code      : Gaussian16
+# GS        : CC3,aug-cc-pVTZ 
+# ES        : CC2,cc-pVDZ 
+# method    : B3LYP,6-31+G*
+# DOI       : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state               Energies (eV)
 #######################  #######################   ###############