From b75a64e6ea0a940826928146a152fe98f68387ec Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Mon, 1 Apr 2019 11:25:54 +0200
Subject: [PATCH] added get_cc.sh

---
 G09/N2/get_cc.sh        |  27 +++++++++++++++++++++++++++
 Manuscript/G2-srDFT.pdf | Bin 476942 -> 476953 bytes
 Manuscript/G2-srDFT.tex |   6 +++---
 3 files changed, 30 insertions(+), 3 deletions(-)
 create mode 100755 G09/N2/get_cc.sh

diff --git a/G09/N2/get_cc.sh b/G09/N2/get_cc.sh
new file mode 100755
index 0000000..484b5a8
--- /dev/null
+++ b/G09/N2/get_cc.sh
@@ -0,0 +1,27 @@
+atom=$1
+molecule=${1}2
+icount=2
+for i in vdz vtz vqz v5z
+ do
+ file=
+#Eccat[icount]=`grep "CCSD(T)= " ${atom}_${i}.out | cut -d "=" -f 2`
+#Ehfat[icount]=`grep "E(ROHF) =" ${atom}_${i}.out | cut -d "=" -f 2`
+ tmp=`grep "CCSD(T)= " ${molecule}_${i}.out | cut -d "=" -f 2`
+ tmp=${tmp/D/E}
+ Eccmol[icount]=$tmp
+ Ehfmol[icount]=`grep "E(ROHF) =" ${molecule}_${i}.out | cut -d "=" -f 2 | cut -d "A" -f 1`
+ Ecormol[icount]=`echo print  ${Eccmol[$icount]} - ${Ehfmol[$icount]} | python`
+ echo $icount  ${Ehfmol[$icount]} ${Eccmol[$icount]} ${Ecormol[$icount]} >> data_mol
+ icount=$(($icount + 1))
+done
+
+denom=`echo print 5**3 - 4**3 | python`
+num=`echo print ${Ecormol[5]}* 5**3  - ${Ecormol[4]}* 4**3   | python`
+Eccmolextrap=`echo print $num/$denom | python`
+echo $Eccmolextrap
+
+#denom=`echo print 5**3 - 4**3 | python`
+#num=`echo print ${Ecorat[5]}* 5**3  - ${Ecorat[4]}* 4**3   | python`
+#Eccatextrap=`echo print $num/$denom | python`
+#echo $Eccatextrap
+
diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf
index 7a6c7114a012aded567d2ffb63fef6c8eb79773d..c39f026295839390b98940463971d4fdc4b2a922 100644
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diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex
index 01b5b41..775d840 100644
--- a/Manuscript/G2-srDFT.tex
+++ b/Manuscript/G2-srDFT.tex
@@ -598,13 +598,13 @@ Regarding the wave function chosen to define the local range-separation paramete
 					%%%%%%%%	&	exFCI+PBE-on-top        &	115.0		&	118.4		&	120.2		&				&					\\	
 					%%%%%%%%	&	exFCI+PBE-on-top-val	&	116.1		&	119.4		&	120.5		&				&					\\	
 				\\
-				\ce{F2}		&	exFCI			&	26.7		&	----		&	----		&	----		&	----			\\
+				\ce{F2}		&	exFCI			&	26.7		&	35.1		&	37.1		&	----		&	----			\\
 				\hline
 					%%%%%%%%	&	exFCI+LDA		&	30.8		&	37.0		&	38.7		&	38.7		&					\\
-							&	exFCI+LDA-val	&	30.4		&	----		&	----		&	----		&					\\	
+							&	exFCI+LDA-val	&	30.4		&	37.2		&	38.4		&	----		&					\\	
 		%%%%%%%%	\hline
 					%%%%%%%%	&	exFCI+PBE       &	33.3		&	37.8		&	38.8		&       38.7				&					\\	
-							&	exFCI+PBE       -val	&	33.1		&	----		&	----		&	----		&					\\	
+							&	exFCI+PBE       -val	&	33.1		&	37.9		&	38.5		&	----		&					\\	
 				\hline
 					%%%%%%%%	&	exFCI+PBE-on-top&	32.1		&	37.5		&	38.7		&       38.7				&					\\	
 					%%%%%%%%	&	exFCI+PBE-on-top-val	&	32.4		&	37.8		&	38.8		&	38.8		&					\\