From 0f8d6f2da5f27de2b7effe7498844a3bda15a2dc Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Thu, 21 Mar 2019 16:18:17 +0100
Subject: [PATCH] added G2_CIPSI_VDZ_pbe.dat G2_CIPSI_VDZ_pbe_valence.dat

---
 Data/data_last/G2_CIPSI_VDZ_pbe.dat         |  67 ++++++++++++++++++++
 Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat |  67 ++++++++++++++++++++
 Data/data_last/data.py                      |   6 +-
 Manuscript/G2-srDFT.pdf                     | Bin 382888 -> 383096 bytes
 Manuscript/G2-srDFT.tex                     |  39 ++++++++----
 5 files changed, 164 insertions(+), 15 deletions(-)
 create mode 100644 Data/data_last/G2_CIPSI_VDZ_pbe.dat
 create mode 100644 Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat

diff --git a/Data/data_last/G2_CIPSI_VDZ_pbe.dat b/Data/data_last/G2_CIPSI_VDZ_pbe.dat
new file mode 100644
index 0000000..0ce5b3a
--- /dev/null
+++ b/Data/data_last/G2_CIPSI_VDZ_pbe.dat
@@ -0,0 +1,67 @@
+Be  -14.6613711695
+BeH  -15.2440216707
+C  -37.8361146193
+C2H2  -77.3337845276
+C2H4  -78.5910416515
+C2H6  -79.8344982648
+CH  -38.4751804915
+CH2_1A1  -39.1342918521
+CH2_3B1  -39.1449061165
+CH3  -39.8370779798
+CH3Cl  -500.037850678
+CH4  -40.5208787054
+CN  -92.7200694872
+CO  -113.329130159
+CO2  -188.611753688
+CS  -436.127825436
+Cl  -460.06088725
+Cl2  -920.216921623
+ClF  -559.902240503
+ClO  -535.232199676
+F  -99.7422016591
+F2  -199.550099721
+H  -0.49980981
+H2CO  -114.516342609
+H2O  -76.4474591847
+H2O2  -151.578279321
+H2S  -399.308392517
+H3COH  -115.741287917
+H3CSH  -438.618436197
+HCN  -93.4346348191
+HCO  -113.858884399
+HCl  -460.73407717
+HF  -100.471804859
+HOCl  -535.899863442
+Li  -7.4791371169
+Li2  -14.9984290693
+LiF  -107.445525166
+LiH  -8.0739851794
+N  -54.5811364841
+N2  -109.547028303
+N2H4  -111.88249767
+NH  -55.2196354688
+NH2  -55.8831333485
+NH3  -56.5713476663
+NO  -129.906003972
+Na  -162.14822431
+Na2  -324.326422743
+NaCl  -622.368493718
+O  -75.0673947822
+O2  -150.334195815
+OH  -75.7432137126
+P  -341.153212569
+P2  -682.502250364
+PH2  -342.402592215
+PH3  -343.043610188
+S  -398.012509338
+S2  -796.195921827
+SO  -473.279840836
+SO2  -548.556210058
+Si  -289.25007179
+Si2  -578.619404919
+Si2H6  -582.361857504
+SiH2_1A1  -290.498164427
+SiH2_3B1  -290.462725651
+SiH3  -291.115844584
+SiH4  -291.771664284
+SiO  -364.626649585
diff --git a/Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat b/Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat
new file mode 100644
index 0000000..b78bdb6
--- /dev/null
+++ b/Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat
@@ -0,0 +1,67 @@
+Be  -14.6613711695
+BeH  -15.2440216707
+C  -37.7960731177
+C2H2  -77.256758553
+C2H4  -78.5141772406
+C2H6  -79.7579307327
+CH  -38.4360535397
+CH2_1A1  -39.0956935497
+CH2_3B1  -39.1057455271
+CH3  -39.7985510526
+CH3Cl  -499.669723896
+CH4  -40.482690383
+CN  -92.6412946145
+CO  -113.250087599
+CO2  -188.493333858
+CS  -435.767201392
+Cl  -459.730331712
+Cl2  -919.556290977
+ClF  -559.532319496
+ClO  -534.861780465
+F  -99.7019767558
+F2  -199.470571888
+H  -0.49980981
+H2CO  -114.43796278
+H2O  -76.4075460765
+H2O2  -151.498174595
+H2S  -398.987409438
+H3COH  -115.663208773
+H3CSH  -438.259041459
+HCN  -93.3562249482
+HCO  -113.780220444
+HCl  -460.404405528
+HF  -100.43229857
+HOCl  -535.529715568
+Li  -7.4791371169
+Li2  -14.9984290693
+LiF  -107.406240115
+LiH  -8.0739851794
+N  -54.5385521403
+N2  -109.467250065
+N2H4  -111.803458985
+NH  -55.1786180402
+NH2  -55.8431238468
+NH3  -56.5319229539
+NO  -129.82592368
+Na  -162.121631843
+Na2  -324.273133551
+NaCl  -622.012414688
+O  -75.0256756403
+O2  -150.253392493
+OH  -75.7026671944
+P  -340.838640489
+P2  -681.875085913
+PH2  -342.08967382
+PH3  -342.731330568
+S  -397.689896618
+S2  -795.5523455
+SO  -472.918124399
+SO2  -548.156079983
+Si  -288.943925862
+Si2  -578.008400017
+Si2H6  -581.753563475
+SiH2_1A1  -290.192996461
+SiH2_3B1  -290.157513424
+SiH3  -290.811196151
+SiH4  -291.467649274
+SiO  -364.28086325
diff --git a/Data/data_last/data.py b/Data/data_last/data.py
index 87d41ef..bc0c25b 100755
--- a/Data/data_last/data.py
+++ b/Data/data_last/data.py
@@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
 
 #print cipsi
 
-filepath = 'data_HF_PBE_VTZ'
+filepath = 'data_HF_pbe_VDZ'
 with open(filepath, "r") as fp2:
    for line in fp2:
      a=line.split()
@@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
      hf_lda.append(a[1])
      val_lda.append(a[2])
 
-file_PBE = open("G2_CIPSI_VTZ_PBE.dat","w+")
+file_PBE = open("G2_CIPSI_VDZ_pbe.dat","w+")
 count=0
 for e in ev:
   file_PBE.write(system[count] +'  '+str(float(e)+float(hf_lda[count]))+'\n')
   count += 1
 
 
-file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+")
+file_PBE_val = open("G2_CIPSI_VDZ_pbe_valence.dat","w+")
 count=0
 for e in ev:
   if (count==1):
diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf
index 23a534b6910fbf39115d3e501d2134638649433a..d4dad6ffb971c4058a1514d81e8a6e7f17a47a54 100644
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diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex
index 22a6818..ff9c401 100644
--- a/Manuscript/G2-srDFT.tex
+++ b/Manuscript/G2-srDFT.tex
@@ -133,29 +133,44 @@ V5Z              &  38.0              &  38.7                    & 38.8
 				\hline
 				\ce{C2}		&	FCIQMC			&	130.0(1)	&	139.9(3)	&	143.3(2)	&				&	146.9(5)\fnm[1]		\\
 							&	FCIQMC+F12		&	142.3		&	145.3		&				&				&					\\
+				\hline
 							&	exFCI			&	132.0		&	140.3		&	143.6		&	144.3		&					\\	
+				\hline
 							&	exFCI+LDA		&	141.9		&	142.8		&	145.8		&	146.2		&					\\	
 							&	exFCI+LDA(FC)	&	142.9		&	145.5		&	146.2		&	146.1		&					\\	
-							&	exFCI+PBE		&	142.7		&	142.7		&	145.3		&	144.9		&					\\	
-							&	exFCI+PBE(FC)	&	143.3		&	144.7		&	145.7		&	145.6		&					\\	
-				\\
-				\ce{O2}		&	exFCI			&	105.3		&	114.6		&	118.0		&				&	120.2\fnm[2]			\\
-							&	exFCI+LDA		&	111.8		&	117.2		&	120.0		&				&					\\
-							&	exFCI+LDA(FC)	&	112.5		&	118.5		&	120.2		&				&					\\	
-							&	exFCI+PBE		&	115.0		&	118.4		&	120.2		&				&					\\	
-							&	exFCI+PBE(FC)	&	116.1		&	119.4		&	120.5		&				&					\\	
+				\hline
+							&	exFCI+PBE       &	146.1		&	143.9		&	145.9		&	145.12	&					\\	
+							&	exFCI+PBE       (FC)	&	147.7		&	146.3		&	146.4		&	146.0		&					\\	
+				\hline
+							&	exFCI+PBE-on-top&	142.7		&	142.7		&	145.3		&	144.9		&					\\	
+							&	exFCI+PBE-on-top(FC)	&	143.3		&	144.7		&	145.7		&	145.6		&					\\	
 				\\
 				\ce{N2}		&	exFCI			&	200.9		&	217.1		&	223.5		&	225.7		&	228.5\fnm[2]			\\
+				\hline
 							&	exFCI+LDA		&	216.3		&	223.1		&	227.9		&	227.9		&					\\
 							&	exFCI+LDA(FC)	&	218.2		&	225.8		&	228.8		&	228.4		&					\\	
-							&	exFCI+PBE		&	222.3		&	224.6		&	227.7		&	227.7		&					\\	
-							&	exFCI+PBE(FC)	&	224.8		&	226.7		&	228.3		&	228.3		&					\\	
+				\hline
+							&	exFCI+PBE       &	225.3		&	225.6		&	228.2		&	227.9		&					\\	
+							&	exFCI+PBE       (FC)	&	228.6		&	228.1		&	228.9		&	228.6		&					\\	
+				\hline
+							&	exFCI+PBE-on-top&	222.3		&	224.6		&	227.7		&	227.7		&					\\	
+							&	exFCI+PBE-on-top(FC)	&	224.8		&	226.7		&	228.3		&	228.3		&					\\	
+				\\
+				\ce{O2}		&	exFCI			&	105.3		&	114.6		&	118.0		&				&	120.2\fnm[2]			\\
+				\hline
+							&	exFCI+LDA		&	111.8		&	117.2		&	120.0		&				&					\\
+							&	exFCI+LDA(FC)	&	112.5		&	118.5		&	120.2		&				&					\\	
+				\hline
+							&	exFCI+PBE-on-top&	115.0		&	118.4		&	120.2		&				&					\\	
+							&	exFCI+PBE-on-top(FC)	&	116.1		&	119.4		&	120.5		&				&					\\	
 				\\
 				\ce{F2}		&	exFCI			&	27.5		&	35.4		&	37.5		&	38.0		&	38.2\fnm[2]			\\
+				\hline
 							&	exFCI+LDA		&	30.8		&	37.0		&	38.7		&	38.7		&					\\
 							&	exFCI+LDA(FC)	&	31.1		&	37.5		&	38.8		&	38.8		&					\\	
-							&	exFCI+PBE		&	32.1		&	37.5		&	38.7		&       38.7				&					\\	
-							&	exFCI+PBE(FC)	&	32.4		&	37.8		&	38.8		&	38.8		&					\\	
+				\hline
+							&	exFCI+PBE-on-top&	32.1		&	37.5		&	38.7		&       38.7				&					\\	
+							&	exFCI+PBE-on-top(FC)	&	32.4		&	37.8		&	38.8		&	38.8		&					\\	
 
 		\end{tabular}
 	\end{ruledtabular}