diff --git a/Big_data/Mixed_core/produce_data_DFT.py b/Big_data/Mixed_core/produce_data_DFT.py
new file mode 100755
index 0000000..b1229b3
--- /dev/null
+++ b/Big_data/Mixed_core/produce_data_DFT.py
@@ -0,0 +1,49 @@
+#!/usr/bin/env python2
+
+import sys
+
+basis = sys.argv[1]
+
+filecc = "data_CC_"+basis+"_g09"
+fileLDA = "data_LDA_"+basis
+filePBE = "data_PBE_"+basis
+
+cc = []
+LDA_ful = []
+LDA_val = []
+PBE_ful = []
+PBE_val = []
+system = []
+
+with open(filecc, "r") as fp:
+   for line in fp:
+     a=line.split()
+     system.append(a[0])
+     b = a[1].replace("D","E")
+     cc.append(float(b))
+
+with open(fileLDA, "r") as fp:
+   for line in fp:
+     a=line.split()
+     LDA_ful.append(float(a[1]))
+     LDA_val.append(float(a[2]))
+
+with open(filePBE, "r") as fp:
+   for line in fp:
+     a=line.split()
+     PBE_ful.append(float(a[1]))
+     PBE_val.append(float(a[2]))
+
+file_output_cc      = open("data_CC_"+basis,"w+")
+file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
+file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
+file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
+file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
+icount = 0
+for e in cc:
+ file_output_cc.write(system[icount]+'  '+str(e) +'\n')
+ file_output_LDA_ful.write(system[icount]+'  '+str(e + LDA_ful[icount]) +'\n')
+ file_output_LDA_val.write(system[icount]+'  '+str(e + LDA_val[icount]) +'\n')
+ file_output_PBE_ful.write(system[icount]+'  '+str(e + PBE_ful[icount]) +'\n')
+ file_output_PBE_val.write(system[icount]+'  '+str(e + PBE_val[icount]) +'\n')
+ icount += 1
diff --git a/Big_data/Mixed_core/script.sh b/Big_data/Mixed_core/script.sh
new file mode 100755
index 0000000..38b56b2
--- /dev/null
+++ b/Big_data/Mixed_core/script.sh
@@ -0,0 +1,12 @@
+
+atom=$1
+mol=${atom}2
+file=$2
+
+Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
+Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
+Eatom=-${Eatom}
+Emol=-${Emol}
+echo $Eatom $Emol
+de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
+echo $de
diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
new file mode 100644
index 0000000..06c26a1
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
@@ -0,0 +1,68 @@
+Be  -14.6585367019
+BeH  -15.2341631887
+C  -37.8199644218
+C2H2  -77.2536034648
+C2H4  -78.5063388768
+C2H6  -79.7420475112
+CH  -38.4469477581
+CH2_1A1  -39.0957974576
+CH2_3B1  -39.1111682586
+CH3  -39.7931657917
+CH3Cl  -499.848610192
+CH4  -40.4701938959
+CN  -92.6383412936
+CO  -113.219990032
+CO2  -188.414953203
+CS  -435.979479227
+Cl  -459.923990294
+Cl2  -919.920802819
+ClF  -559.638071765
+ClO  -534.99896492
+F  -99.6401033297
+F2  -199.326292716
+H  -0.49927840342
+H2CO  -114.393359656
+H2O  -76.3495228696
+H2O2  -151.400630931
+H2S  -399.179266256
+H3COH  -115.60443958
+H3CSH  -438.446712252
+HCN  -93.3427418007
+HCO  -113.745130228
+HCl  -460.585661739
+HF  -100.349637421
+HOCl  -535.660737039
+Li  -7.4690972535
+Li2  -14.9761774069
+LiF  -107.315966549
+LiH  -8.0566869146
+Mg  -199.897883157
+N  -54.5486101657
+N2  -109.439416962
+N2H4  -111.753525346
+NH  -55.171320476
+NH2  -55.8210126465
+NH3  -56.4976254753
+NO  -129.77628011
+Na  -162.101631346
+Na2  -324.22916976
+NaCl  -622.172648605
+O  -75.0012773026
+O2  -150.177725434
+OH  -75.6599267096
+P  -341.073399372
+P2  -682.307856357
+PH2  -342.302904125
+PH3  -342.936477625
+S  -397.903573527
+S2  -795.946851978
+SO  -473.066976568
+SO2  -548.225397742
+Si  -289.186543405
+Si2  -578.477954327
+Si2H6  -582.183474712
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -291.031621264
+SiH4  -291.680851173
+SiO  -364.458391562
diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
new file mode 100644
index 0000000..b2f12ae
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
@@ -0,0 +1,68 @@
+Be  -14.6585367019
+BeH  -15.2341631887
+C  -37.7787255617
+C2H2  -77.1739887089
+C2H4  -78.4268831456
+C2H6  -79.6630001365
+CH  -38.4065167259
+CH2_1A1  -39.0558719121
+CH2_3B1  -39.0709621898
+CH3  -39.7534788833
+CH3Cl  -499.542510012
+CH4  -40.4308451649
+CN  -92.557074026
+CO  -113.138175139
+CO2  -188.292464324
+CS  -435.675786109
+Cl  -459.656784342
+Cl2  -919.387152184
+ClF  -559.329624267
+ClO  -534.690547417
+F  -99.5980833837
+F2  -199.242631713
+H  -0.49927840342
+H2CO  -114.312315141
+H2O  -76.3081569932
+H2O2  -151.317714117
+H2S  -398.916836635
+H3COH  -115.523652729
+H3CSH  -438.144524263
+HCN  -93.2619836772
+HCO  -113.66367518
+HCl  -460.319359559
+HF  -100.307849803
+HOCl  -535.352681707
+Li  -7.4690972535
+Li2  -14.9761774069
+LiF  -107.274265245
+LiH  -8.0566869146
+Mg  -199.856082685
+N  -54.5063334836
+N2  -109.357413837
+N2H4  -111.67224306
+NH  -55.129840677
+NH2  -55.7801325405
+NH3  -56.4571223616
+NO  -129.69367951
+Na  -162.059382352
+Na2  -324.144663085
+NaCl  -621.863962383
+O  -74.9590360848
+O2  -150.094389957
+OH  -75.6182614555
+P  -340.811890045
+P2  -681.787574076
+PH2  -342.043367148
+PH3  -342.677813258
+S  -397.6392454
+S2  -795.419667052
+SO  -472.762245818
+SO2  -547.881152702
+Si  -288.92821963
+Si2  -577.962828396
+Si2H6  -581.672073051
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -290.775315479
+SiH4  -291.425309549
+SiO  -364.159671707
diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
new file mode 100644
index 0000000..7b86681
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
@@ -0,0 +1,68 @@
+Be  -14.6547566354
+BeH  -15.2300587419
+C  -37.8158534001
+C2H2  -77.2536825651
+C2H4  -78.5059101577
+C2H6  -79.7410424368
+CH  -38.4444285922
+CH2_1A1  -39.0944177183
+CH2_3B1  -39.108620612
+CH3  -39.7918038519
+CH3Cl  -499.913354805
+CH4  -40.4694910055
+CN  -92.6404320878
+CO  -113.227175937
+CO2  -188.430842403
+CS  -436.037578842
+Cl  -459.987371058
+Cl2  -920.051091782
+ClF  -559.715190122
+ClO  -535.069824591
+F  -99.6498610963
+F2  -199.349431584
+H  -0.49927840342
+H2CO  -114.400628017
+H2O  -76.3563792912
+H2O2  -151.413991663
+H2S  -399.236836958
+H3COH  -115.611243783
+H3CSH  -438.504233159
+HCN  -93.3461993573
+HCO  -113.751684801
+HCl  -460.650456332
+HF  -100.36177463
+HOCl  -535.732644864
+Li  -7.4657074109
+Li2  -14.9687869694
+LiF  -107.323254303
+LiH  -8.0521009602
+Mg  -199.934321462
+N  -54.545274297
+N2  -109.446498175
+N2H4  -111.75908567
+NH  -55.1705547971
+NH2  -55.8222055064
+NH3  -56.5001901425
+NO  -129.785471893
+Na  -162.132745985
+Na2  -324.29111598
+NaCl  -622.267310164
+O  -75.0038329071
+O2  -150.188981159
+OH  -75.6649212788
+P  -341.122544585
+P2  -682.412346775
+PH2  -342.353497031
+PH3  -342.987610922
+S  -397.958959803
+S2  -796.062062335
+SO  -473.130759998
+SO2  -548.299886885
+Si  -289.231361302
+Si2  -578.56994727
+Si2H6  -582.275150219
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -291.076775109
+SiH4  -291.726186439
+SiO  -364.511671407
diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
new file mode 100644
index 0000000..603fe05
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
@@ -0,0 +1,68 @@
+Be  -14.6547566354
+BeH  -15.2300587419
+C  -37.7757651496
+C2H2  -77.1758679532
+C2H4  -78.428323527
+C2H6  -79.6637996171
+CH  -38.4051152543
+CH2_1A1  -39.0555383975
+CH2_3B1  -39.0693215077
+CH3  -39.7530189089
+CH3Cl  -499.542753959
+CH4  -40.4309814179
+CN  -92.560705507
+CO  -113.146526768
+CO2  -188.309366896
+CS  -435.675026159
+Cl  -459.654858019
+Cl2  -919.386624511
+ClF  -559.341500365
+ClO  -534.695961415
+F  -99.6078818509
+F2  -199.265939333
+H  -0.49927840342
+H2CO  -114.320577914
+H2O  -76.3151433077
+H2O2  -151.33130931
+H2S  -398.914357262
+H3COH  -115.531515605
+H3CSH  -438.142999213
+HCN  -93.2666626058
+HCO  -113.671366935
+HCl  -460.318663774
+HF  -100.32026148
+HOCl  -535.359284328
+Li  -7.4657074109
+Li2  -14.9687869694
+LiF  -107.281890873
+LiH  -8.0521009602
+Mg  -199.905632425
+N  -54.5026215
+N2  -109.365262933
+N2H4  -111.678653256
+NH  -55.1291691371
+NH2  -55.781617533
+NH3  -56.4600254032
+NO  -129.703403381
+Na  -162.103959558
+Na2  -324.233410056
+NaCl  -621.90676827
+O  -74.9612424273
+O2  -150.105842245
+OH  -75.623249912
+P  -340.807100209
+P2  -681.783544583
+PH2  -342.03957117
+PH3  -342.674309216
+S  -397.635012362
+S2  -795.415505164
+SO  -472.766361685
+SO2  -547.895789242
+Si  -288.924775313
+Si2  -577.957798579
+Si2H6  -581.665435081
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -290.771528374
+SiH4  -291.421421968
+SiO  -364.164148528
diff --git a/Big_data/Mixed_core/vdz/data_CC_vdz b/Big_data/Mixed_core/vdz/data_CC_vdz
new file mode 100644
index 0000000..0f5e634
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/data_CC_vdz
@@ -0,0 +1,68 @@
+Be  -14.617407091
+BeH  -15.189023417
+C  -37.760324327
+C2H2  -77.108707577
+C2H4  -78.354582318
+C2H6  -79.582627286
+CH  -38.379911849
+CH2_1A1  -39.022428864
+CH2_3B1  -39.041486776
+CH3  -39.715947366
+CH3Cl  -499.44005433
+CH4  -40.387265518
+CN  -92.490344174
+CO  -113.05456271
+CO2  -188.14771875
+CS  -435.60464203
+Cl  -459.59885015
+Cl2  -919.26390611
+ClF  -559.19399877
+ClO  -534.57410732
+F  -99.527540939
+F2  -199.09605301
+H  -0.49927840342
+H2CO  -114.21852437
+H2O  -76.241194921
+H2O2  -151.19371085
+H2S  -398.8650923
+H3COH  -115.42046104
+H3CSH  -438.05495117
+HCN  -93.188167617
+HCO  -113.57595116
+HCl  -460.25461199
+HF  -100.22815608
+HOCl  -535.22898901
+Li  -7.4326375328
+Li2  -14.901426259
+LiF  -107.15527695
+LiH  -8.0147734794
+Mg  -199.64469782
+N  -54.478432936
+N2  -109.27547265
+N2H4  -111.57050241
+NH  -55.091448548
+NH2  -55.732869714
+NH3  -56.402462813
+NO  -129.59804235
+Na  -161.85421262
+Na2  -323.7333739
+NaCl  -621.58966258
+O  -74.90989012
+O2  -149.98528959
+OH  -75.559315945
+P  -340.79132503
+P2  -681.72398707
+PH2  -342.0085528
+PH3  -342.63762418
+S  -397.6004987
+S2  -795.33090904
+SO  -472.66249747
+SO2  -547.7167092
+Si  -288.91503251
+Si2  -577.92718865
+Si2H6  -581.61107115
+SiH2_1A1  -290.1374325
+SiH2_3B1  -290.10776142
+SiH3  -290.74824476
+SiH4  -291.39270607
+SiO  -364.08048254
diff --git a/Big_data/Mixed_core/vdz/produce_data_DFT.py b/Big_data/Mixed_core/vdz/produce_data_DFT.py
new file mode 100755
index 0000000..b1229b3
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/produce_data_DFT.py
@@ -0,0 +1,49 @@
+#!/usr/bin/env python2
+
+import sys
+
+basis = sys.argv[1]
+
+filecc = "data_CC_"+basis+"_g09"
+fileLDA = "data_LDA_"+basis
+filePBE = "data_PBE_"+basis
+
+cc = []
+LDA_ful = []
+LDA_val = []
+PBE_ful = []
+PBE_val = []
+system = []
+
+with open(filecc, "r") as fp:
+   for line in fp:
+     a=line.split()
+     system.append(a[0])
+     b = a[1].replace("D","E")
+     cc.append(float(b))
+
+with open(fileLDA, "r") as fp:
+   for line in fp:
+     a=line.split()
+     LDA_ful.append(float(a[1]))
+     LDA_val.append(float(a[2]))
+
+with open(filePBE, "r") as fp:
+   for line in fp:
+     a=line.split()
+     PBE_ful.append(float(a[1]))
+     PBE_val.append(float(a[2]))
+
+file_output_cc      = open("data_CC_"+basis,"w+")
+file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
+file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
+file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
+file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
+icount = 0
+for e in cc:
+ file_output_cc.write(system[icount]+'  '+str(e) +'\n')
+ file_output_LDA_ful.write(system[icount]+'  '+str(e + LDA_ful[icount]) +'\n')
+ file_output_LDA_val.write(system[icount]+'  '+str(e + LDA_val[icount]) +'\n')
+ file_output_PBE_ful.write(system[icount]+'  '+str(e + PBE_ful[icount]) +'\n')
+ file_output_PBE_val.write(system[icount]+'  '+str(e + PBE_val[icount]) +'\n')
+ icount += 1
diff --git a/Big_data/Mixed_core/vdz/script.sh b/Big_data/Mixed_core/vdz/script.sh
new file mode 100755
index 0000000..38b56b2
--- /dev/null
+++ b/Big_data/Mixed_core/vdz/script.sh
@@ -0,0 +1,12 @@
+
+atom=$1
+mol=${atom}2
+file=$2
+
+Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
+Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
+Eatom=-${Eatom}
+Emol=-${Emol}
+echo $Eatom $Emol
+de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
+echo $de
diff --git a/Big_data/Mixed_core/vqz/data_CC+LDA_ful_vqz b/Big_data/Mixed_core/vqz/data_CC+LDA_ful_vqz
new file mode 100644
index 0000000..3284e94
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/data_CC+LDA_ful_vqz
@@ -0,0 +1,68 @@
+Be  -14.662686488
+BeH  -15.2436640519
+C  -37.8120556572
+C2H2  -77.2645132836
+C2H4  -78.5170444615
+C2H6  -79.7543383041
+CH  -38.4453161742
+CH2_1A1  -39.0991049763
+CH2_3B1  -39.1135635261
+CH3  -39.7997592401
+CH3Cl  -499.865577237
+CH4  -40.4788357257
+CN  -92.6493321793
+CO  -113.250907674
+CO2  -188.483726101
+CS  -435.976957167
+Cl  -459.927370641
+Cl2  -919.945492944
+ClF  -559.713262329
+ClO  -535.052534009
+F  -99.6897806612
+F2  -199.439403821
+H  -0.499945568583
+H2CO  -114.432411761
+H2O  -76.3962489657
+H2O2  -151.48027065
+H2S  -399.184867929
+H3COH  -115.652916854
+H3CSH  -438.458267
+HCN  -93.3597730217
+HCO  -113.780853936
+HCl  -460.596693114
+HF  -100.414424453
+HOCl  -535.715316054
+Li  -7.4729898941
+Li2  -14.9856003404
+LiF  -107.384740804
+LiH  -8.0657308653
+Mg  -199.906189755
+N  -54.5520744886
+N2  -109.465831839
+N2H4  -111.798645747
+NH  -55.1836172892
+NH2  -55.8412546808
+NH3  -56.5245371257
+NO  -129.820281734
+Na  -162.104026344
+Na2  -324.240574584
+NaCl  -622.188243868
+O  -75.0269460083
+O2  -150.243421257
+OH  -75.6967816327
+P  -341.051275938
+P2  -682.283865782
+PH2  -342.29431327
+PH3  -342.93274378
+S  -397.895429316
+S2  -795.950300992
+SO  -473.116964771
+SO2  -548.348078891
+Si  -289.161752541
+Si2  -578.441958188
+Si2H6  -582.166573817
+SiH2_1A1  -290.398427723
+SiH2_3B1  -290.365368097
+SiH3  -291.020646571
+SiH4  -291.673261662
+SiO  -364.49029006
diff --git a/Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz b/Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz
new file mode 100644
index 0000000..3fb36f2
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz
@@ -0,0 +1,68 @@
+Be  -14.662686488
+BeH  -15.2436640519
+C  -37.7903015572
+C2H2  -77.2229699446
+C2H4  -78.4759811186
+C2H6  -79.7138813136
+CH  -38.4240049537
+CH2_1A1  -39.0782019744
+CH2_3B1  -39.0926897723
+CH3  -39.7792759268
+CH3Cl  -499.629188749
+CH4  -40.4587224952
+CN  -92.6073556142
+CO  -113.209126105
+CO2  -188.421850882
+CS  -435.73879489
+Cl  -459.710577606
+Cl2  -919.512836715
+ClF  -559.476720446
+ClO  -534.815614092
+F  -99.6693099786
+F2  -199.398734576
+H  -0.499945568583
+H2CO  -114.391289172
+H2O  -76.3758307346
+H2O2  -151.439217729
+H2S  -398.968625006
+H3COH  -115.612216452
+H3CSH  -438.221837053
+HCN  -93.3182277754
+HCO  -113.739367062
+HCl  -460.380573
+HF  -100.394172299
+HOCl  -535.478590198
+Li  -7.4729898941
+Li2  -14.9856003404
+LiF  -107.364377001
+LiH  -8.0657308653
+Mg  -199.865377077
+N  -54.531155043
+N2  -109.424333302
+N2H4  -111.758075821
+NH  -55.1627907304
+NH2  -55.8207411424
+NH3  -56.5043736915
+NO  -129.778811274
+Na  -162.062770135
+Na2  -324.158689398
+NaCl  -621.9308218
+O  -75.0059738443
+O2  -150.201948515
+OH  -75.6760799239
+P  -340.832989444
+P2  -681.849095611
+PH2  -342.077486761
+PH3  -342.716635464
+S  -397.677861967
+S2  -795.51662401
+SO  -472.879560449
+SO2  -548.091184451
+Si  -288.940640914
+Si2  -578.001020699
+Si2H6  -581.732398849
+SiH2_1A1  -290.184089506
+SiH2_3B1  -290.151299569
+SiH3  -290.802919716
+SiH4  -291.456755069
+SiO  -364.249874123
diff --git a/Big_data/Mixed_core/vqz/data_CC+PBE_ful_vqz b/Big_data/Mixed_core/vqz/data_CC+PBE_ful_vqz
new file mode 100644
index 0000000..6c52f9e
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/data_CC+PBE_ful_vqz
@@ -0,0 +1,68 @@
+Be  -14.6636406321
+BeH  -15.2444927852
+C  -37.8146896698
+C2H2  -77.2698260558
+C2H4  -78.5225013812
+C2H6  -79.7596665605
+CH  -38.4479544816
+CH2_1A1  -39.1017491371
+CH2_3B1  -39.1162698283
+CH3  -39.8024710288
+CH3Cl  -499.93913389
+CH4  -40.4814973171
+CN  -92.65590262
+CO  -113.258969155
+CO2  -188.496975826
+CS  -436.044905746
+Cl  -459.998174026
+Cl2  -920.087170711
+ClF  -559.791265738
+ClO  -535.128648092
+F  -99.6968585535
+F2  -199.453705415
+H  -0.499945568583
+H2CO  -114.440395944
+H2O  -76.4013696757
+H2O2  -151.490570217
+H2S  -399.250113607
+H3COH  -115.660749803
+H3CSH  -438.526152292
+HCN  -93.3663477935
+HCO  -113.788829768
+HCl  -460.667628663
+HF  -100.421469629
+HOCl  -535.791357857
+Li  -7.4727334059
+Li2  -14.9852748866
+LiF  -107.391389835
+LiH  -8.065506789
+Mg  -199.949136907
+N  -54.5558558694
+N2  -109.473747596
+N2H4  -111.80622299
+NH  -55.1873967338
+NH2  -55.8450383488
+NH3  -56.5283217195
+NO  -129.82942055
+Na  -162.138817783
+Na2  -324.311295169
+NaCl  -622.293963649
+O  -75.0320417464
+O2  -150.253690951
+OH  -75.7018949977
+P  -341.111091555
+P2  -682.403634969
+PH2  -342.354431719
+PH3  -342.99303641
+S  -397.960397914
+S2  -796.080415374
+SO  -473.187234064
+SO2  -548.42383432
+Si  -289.215752971
+Si2  -578.550180906
+Si2H6  -582.277155794
+SiH2_1A1  -290.454625564
+SiH2_3B1  -290.421688068
+SiH3  -291.075789058
+SiH4  -291.728773467
+SiO  -364.549914792
diff --git a/Big_data/Mixed_core/vqz/data_CC+PBE_val_vqz b/Big_data/Mixed_core/vqz/data_CC+PBE_val_vqz
new file mode 100644
index 0000000..8baddd7
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/data_CC+PBE_val_vqz
@@ -0,0 +1,68 @@
+Be  -14.6636406321
+BeH  -15.2444927852
+C  -37.7895107767
+C2H2  -77.2211815538
+C2H4  -78.4741370635
+C2H6  -79.7119135999
+CH  -38.4231680789
+CH2_1A1  -39.0773091924
+CH2_3B1  -39.0918087701
+CH3  -39.7783261357
+CH3Cl  -499.626025727
+CH4  -40.4577026165
+CN  -92.6054437281
+CO  -113.207202894
+CO2  -188.418613963
+CS  -435.736202869
+Cl  -459.708399325
+Cl2  -919.508460146
+ClF  -559.473538723
+ClO  -534.812191903
+F  -99.6682268393
+F2  -199.396754806
+H  -0.499945568583
+H2CO  -114.389170123
+H2O  -76.3744618507
+H2O2  -151.436604043
+H2S  -398.966741848
+H3COH  -115.609930092
+H3CSH  -438.218960847
+HCN  -93.3162589218
+HCO  -113.737317579
+HCl  -460.378407017
+HF  -100.393074022
+HOCl  -535.475106813
+Li  -7.4727334059
+Li2  -14.9852748866
+LiF  -107.362906847
+LiH  -8.065506789
+Mg  -199.918281756
+N  -54.5298704403
+N2  -109.422257595
+N2H4  -111.7555804
+NH  -55.1615686198
+NH2  -55.8194972134
+NH3  -56.5030781454
+NO  -129.776525823
+Na  -162.109339094
+Na2  -324.250920321
+NaCl  -621.974898246
+O  -75.0045961399
+O2  -150.199370229
+OH  -75.6747297057
+P  -340.831727595
+P2  -681.846250606
+PH2  -342.076124088
+PH3  -342.715230827
+S  -397.675979946
+S2  -795.512823305
+SO  -472.876439821
+SO2  -548.086973584
+Si  -288.939851306
+Si2  -577.999209079
+Si2H6  -581.73035919
+SiH2_1A1  -290.18335937
+SiH2_3B1  -290.150598809
+SiH3  -290.80199844
+SiH4  -291.45576223
+SiO  -364.247592791
diff --git a/Big_data/Mixed_core/vqz/data_CC_vqz b/Big_data/Mixed_core/vqz/data_CC_vqz
new file mode 100644
index 0000000..2514084
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/data_CC_vqz
@@ -0,0 +1,68 @@
+Be  -14.640082993
+BeH  -15.22117405
+C  -37.786447705
+C2H2  -77.209206009
+C2H4  -78.461619409
+C2H6  -79.698640985
+CH  -38.418706669
+CH2_1A1  -39.071754359
+CH2_3B1  -39.087257474
+CH3  -39.772407249
+CH3Cl  -499.60292293
+CH4  -40.450848876
+CN  -92.591638542
+CO  -113.18790475
+CO2  -188.38456325
+CS  -435.71976695
+Cl  -459.69324757
+Cl2  -919.47564418
+ClF  -559.43785629
+ClO  -534.78272671
+F  -99.650199433
+F2  -199.35854395
+H  -0.499945568583
+H2CO  -114.36884198
+H2O  -76.359763143
+H2O2  -151.40815198
+H2S  -398.95549506
+H3COH  -115.58880806
+H3CSH  -438.2009784
+HCN  -93.301254992
+HCO  -113.71787862
+HCl  -460.36210782
+HF  -100.37316856
+HOCl  -535.44450122
+Li  -7.4498272713
+Li2  -14.940903058
+LiF  -107.31982189
+LiH  -8.0425827663
+Mg  -199.67976443
+N  -54.524683358
+N2  -109.40438477
+N2H4  -111.73585974
+NH  -55.154450368
+NH2  -55.810717987
+NH3  -56.492989182
+NO  -129.7545184
+Na  -161.87085496
+Na2  -323.7807298
+NaCl  -621.72064831
+O  -74.993456741
+O2  -150.17356212
+OH  -75.661553971
+P  -340.82784835
+P2  -681.83204008
+PH2  -342.06968958
+PH3  -342.70793893
+S  -397.66701064
+S2  -795.49120287
+SO  -472.85245443
+SO2  -548.04663959
+Si  -288.9375489
+Si2  -577.99220369
+Si2H6  -581.72021928
+SiH2_1A1  -290.17997596
+SiH2_3B1  -290.14781856
+SiH3  -290.79780777
+SiH4  -291.45070837
+SiO  -364.22905944
diff --git a/Big_data/Mixed_core/vqz/produce_data_DFT.py b/Big_data/Mixed_core/vqz/produce_data_DFT.py
new file mode 100755
index 0000000..b1229b3
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/produce_data_DFT.py
@@ -0,0 +1,49 @@
+#!/usr/bin/env python2
+
+import sys
+
+basis = sys.argv[1]
+
+filecc = "data_CC_"+basis+"_g09"
+fileLDA = "data_LDA_"+basis
+filePBE = "data_PBE_"+basis
+
+cc = []
+LDA_ful = []
+LDA_val = []
+PBE_ful = []
+PBE_val = []
+system = []
+
+with open(filecc, "r") as fp:
+   for line in fp:
+     a=line.split()
+     system.append(a[0])
+     b = a[1].replace("D","E")
+     cc.append(float(b))
+
+with open(fileLDA, "r") as fp:
+   for line in fp:
+     a=line.split()
+     LDA_ful.append(float(a[1]))
+     LDA_val.append(float(a[2]))
+
+with open(filePBE, "r") as fp:
+   for line in fp:
+     a=line.split()
+     PBE_ful.append(float(a[1]))
+     PBE_val.append(float(a[2]))
+
+file_output_cc      = open("data_CC_"+basis,"w+")
+file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
+file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
+file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
+file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
+icount = 0
+for e in cc:
+ file_output_cc.write(system[icount]+'  '+str(e) +'\n')
+ file_output_LDA_ful.write(system[icount]+'  '+str(e + LDA_ful[icount]) +'\n')
+ file_output_LDA_val.write(system[icount]+'  '+str(e + LDA_val[icount]) +'\n')
+ file_output_PBE_ful.write(system[icount]+'  '+str(e + PBE_ful[icount]) +'\n')
+ file_output_PBE_val.write(system[icount]+'  '+str(e + PBE_val[icount]) +'\n')
+ icount += 1
diff --git a/Big_data/Mixed_core/vqz/script.sh b/Big_data/Mixed_core/vqz/script.sh
new file mode 100755
index 0000000..38b56b2
--- /dev/null
+++ b/Big_data/Mixed_core/vqz/script.sh
@@ -0,0 +1,12 @@
+
+atom=$1
+mol=${atom}2
+file=$2
+
+Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
+Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
+Eatom=-${Eatom}
+Emol=-${Emol}
+echo $Eatom $Emol
+de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
+echo $de
diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
new file mode 100644
index 0000000..a0fc53a
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
@@ -0,0 +1,68 @@
+Be  -14.6565890978
+BeH  -15.2362237609
+C  -37.8207903811
+C2H2  -77.2721155761
+C2H4  -78.5248256147
+C2H6  -79.7622117035
+CH  -38.451780632
+CH2_1A1  -39.104198016
+CH2_3B1  -39.1185646876
+CH3  -39.8040405376
+CH3Cl  -499.88292614
+CH4  -40.4828206856
+CN  -92.6584096714
+CO  -113.256690548
+CO2  -188.48721834
+CS  -435.996921225
+Cl  -459.943357339
+Cl2  -919.972652236
+ClF  -559.72151442
+ClO  -535.065717608
+F  -99.6873934684
+F2  -199.432162449
+H  -0.499809811302
+H2CO  -114.435972479
+H2O  -76.3940812551
+H2O2  -151.479460079
+H2S  -399.197911401
+H3COH  -115.655313879
+H3CSH  -438.475197052
+HCN  -93.3670800323
+HCO  -113.785239158
+HCl  -460.610476174
+HF  -100.408626632
+HOCl  -535.728104344
+Li  -7.4713065405
+Li2  -14.9815014356
+LiF  -107.375598934
+LiH  -8.0633701183
+Mg  -199.903988539
+N  -54.5594959435
+N2  -109.472676999
+N2H4  -111.802491405
+NH  -55.1885846077
+NH2  -55.8442392523
+NH3  -56.5259034202
+NO  -129.824467421
+Na  -162.104742749
+Na2  -324.236810896
+NaCl  -622.200677944
+O  -75.0299587082
+O2  -150.244445013
+OH  -75.6969456514
+P  -341.066439297
+P2  -682.306884696
+PH2  -342.305209251
+PH3  -342.94190673
+S  -397.912946
+S2  -795.978757629
+SO  -473.129635107
+SO2  -548.35196531
+Si  -289.167756703
+Si2  -578.450188318
+Si2H6  -582.168592009
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -291.022732851
+SiH4  -291.674285408
+SiO  -364.492368332
diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
new file mode 100644
index 0000000..7e8a097
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
@@ -0,0 +1,68 @@
+Be  -14.6565890978
+BeH  -15.2362237609
+C  -37.7888892892
+C2H2  -77.215991845
+C2H4  -78.4692337595
+C2H6  -79.7074825752
+CH  -38.421616945
+CH2_1A1  -39.0751920602
+CH2_3B1  -39.0898235194
+CH3  -39.7761509683
+CH3Cl  -499.615194937
+CH4  -40.4555721629
+CN  -92.5984291569
+CO  -113.19605254
+CO2  -188.397776804
+CS  -435.72808035
+Cl  -459.702093487
+Cl2  -919.491717035
+ClF  -559.449518306
+ClO  -534.793705129
+F  -99.6553479281
+F2  -199.368893925
+H  -0.499809811302
+H2CO  -114.377456206
+H2O  -76.3635997532
+H2O2  -151.417907913
+H2S  -398.960173849
+H3COH  -115.597455233
+H3CSH  -438.209981023
+HCN  -93.3089477974
+HCO  -113.725596775
+HCl  -460.370155089
+HF  -100.377402339
+HOCl  -535.456870137
+Li  -7.4713065405
+Li2  -14.9815014356
+LiF  -107.344286946
+LiH  -8.0633701183
+Mg  -199.862556215
+N  -54.527140724
+N2  -109.41257539
+N2H4  -111.743919669
+NH  -55.1576150027
+NH2  -55.8142825266
+NH3  -56.4968990951
+NO  -129.763141803
+Na  -162.063397678
+Na2  -324.154163636
+NaCl  -621.919040488
+O  -74.9976750277
+O2  -150.182069721
+OH  -75.6656816882
+P  -340.83098913
+P2  -681.839013734
+PH2  -342.072103069
+PH3  -342.710088288
+S  -397.672990012
+S2  -795.501286669
+SO  -472.85967907
+SO2  -548.052914466
+Si  -288.939308181
+Si2  -577.995290413
+Si2H6  -581.720537864
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -290.797483785
+SiH4  -291.450471459
+SiO  -364.233727059
diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
new file mode 100644
index 0000000..1cd822a
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
@@ -0,0 +1,68 @@
+Be  -14.6563207949
+BeH  -15.2360381994
+C  -37.8218407258
+C2H2  -77.275798016
+C2H4  -78.5281206547
+C2H6  -79.7650862191
+CH  -38.453250751
+CH2_1A1  -39.1057598412
+CH2_3B1  -39.1198997069
+CH3  -39.8053175202
+CH3Cl  -499.952085882
+CH4  -40.4840072542
+CN  -92.664004685
+CO  -113.265044948
+CO2  -188.501814572
+CS  -436.061032191
+Cl  -460.010562556
+Cl2  -920.107950823
+ClF  -559.798076716
+ClO  -535.138829715
+F  -99.6956074208
+F2  -199.449692548
+H  -0.499809811302
+H2CO  -114.443772485
+H2O  -76.3996349233
+H2O2  -151.490701544
+H2S  -399.259519992
+H3COH  -115.662539382
+H3CSH  -438.538417216
+HCN  -93.3728548349
+HCO  -113.79314435
+HCl  -460.677969452
+HF  -100.417393963
+HOCl  -535.801363051
+Li  -7.4699242911
+Li2  -14.9786164102
+LiF  -107.382493862
+LiH  -8.0617668738
+Mg  -199.944530363
+N  -54.5614579259
+N2  -109.480389512
+N2H4  -111.80913686
+NH  -55.1911727085
+NH2  -55.847184757
+NH3  -56.5290167626
+NO  -129.833839957
+Na  -162.138964357
+Na2  -324.305615978
+NaCl  -622.301870643
+O  -75.0344672523
+O2  -150.255248645
+OH  -75.7021061235
+P  -341.122476902
+P2  -682.420236206
+PH2  -342.361556028
+PH3  -342.998357335
+S  -397.974048557
+S2  -796.102138297
+SO  -473.196832226
+SO2  -548.426113136
+Si  -289.218540101
+Si2  -578.552023372
+Si2H6  -582.27054397
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -291.073722678
+SiH4  -291.725266201
+SiO  -364.54910085
diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
new file mode 100644
index 0000000..5c71299
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
@@ -0,0 +1,68 @@
+Be  -14.6563207949
+BeH  -15.2360381994
+C  -37.7871657685
+C2H2  -77.2133682863
+C2H4  -78.4662376589
+C2H6  -79.7040295728
+CH  -38.4200317979
+CH2_1A1  -39.0735934937
+CH2_3B1  -39.0880341341
+CH3  -39.7743452205
+CH3Cl  -499.611004262
+CH4  -40.4536787137
+CN  -92.5961609393
+CO  -113.194886501
+CO2  -188.396228698
+CS  -435.72464767
+Cl  -459.699260856
+Cl2  -919.486768636
+ClF  -559.447956096
+ClO  -534.790570707
+F  -99.655846035
+F2  -199.370844214
+H  -0.499809811302
+H2CO  -114.375705682
+H2O  -76.3627943382
+H2O2  -151.416594423
+H2S  -398.957287958
+H3COH  -115.595169358
+H3CSH  -438.205554444
+HCN  -93.3066885007
+HCO  -113.723964507
+HCl  -460.36748364
+HF  -100.378244319
+HOCl  -535.453744815
+Li  -7.4699242911
+Li2  -14.9786164102
+LiF  -107.34331009
+LiH  -8.0617668738
+Mg  -199.91447826
+N  -54.5247953983
+N2  -109.410798056
+N2H4  -111.740843972
+NH  -55.1556004325
+NH2  -55.8124716415
+NH3  -56.4951553971
+NO  -129.761569182
+Na  -162.109243109
+Na2  -324.245837229
+NaCl  -621.961720278
+O  -74.9962083081
+O2  -150.180471415
+OH  -75.6646482093
+P  -340.828435149
+P2  -681.834831794
+PH2  -342.069521909
+PH3  -342.707442804
+S  -397.669917591
+S2  -795.496119447
+SO  -472.856431427
+SO2  -548.050155508
+Si  -288.937597939
+Si2  -577.991999252
+Si2H6  -581.71636488
+SiH2_1A1  nan
+SiH2_3B1  nan
+SiH3  -290.795429838
+SiH4  -291.44825893
+SiO  -364.231443471
diff --git a/Big_data/Mixed_core/vtz/data_CC_vtz b/Big_data/Mixed_core/vtz/data_CC_vtz
new file mode 100644
index 0000000..272a2d7
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/data_CC_vtz
@@ -0,0 +1,68 @@
+Be  -14.623790138
+BeH  -15.202843607
+C  -37.780672288
+C2H2  -77.187424777
+C2H4  -78.438651809
+C2H6  -79.674403076
+CH  -38.410308029
+CH2_1A1  -39.061274557
+CH2_3B1  -39.077790529
+CH3  -39.760940464
+CH3Cl  -499.56590421
+CH4  -40.43807905
+CN  -92.56738168
+CO  -113.15552855
+CO2  -188.32717173
+CS  -435.69269106
+Cl  -459.67175706
+Cl2  -919.42662216
+ClF  -559.37982069
+ClO  -534.73433032
+F  -99.620306531
+F2  -199.29566025
+H  -0.499809811302
+H2CO  -114.33367415
+H2O  -76.33220144
+H2O2  -151.35850867
+H2S  -398.93538128
+H3COH  -115.5507083
+H3CSH  -438.16891028
+HCN  -93.275068419
+HCO  -113.6840405
+HCl  -460.33719189
+HF  -100.33835076
+HOCl  -535.39466875
+Li  -7.4460657819
+Li2  -14.930948732
+LiF  -107.27846722
+LiH  -8.0366472499
+Mg  -199.6660607
+N  -54.514566274
+N2  -109.37387164
+N2H4  -111.69862476
+NH  -55.140575957
+NH2  -55.793569123
+NH3  -56.473175905
+NO  -129.71694091
+Na  -161.86981399
+Na2  -323.76908346
+NaCl  -621.69045136
+O  -74.973856232
+O2  -150.12866633
+OH  -75.637659905
+P  -340.82095217
+P2  -681.807061
+PH2  -342.05649591
+PH3  -342.69244896
+S  -397.65326254
+S2  -795.45520243
+SO  -472.80969666
+SO2  -547.97085254
+Si  -288.93303775
+Si2  -577.97799428
+Si2H6  -581.69482092
+SiH2_1A1  -290.17069717
+SiH2_3B1  -290.13876207
+SiH3  -290.78647253
+SiH4  -291.43734995
+SiO  -364.19480876
diff --git a/Big_data/Mixed_core/vtz/produce_data_DFT.py b/Big_data/Mixed_core/vtz/produce_data_DFT.py
new file mode 100755
index 0000000..b1229b3
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/produce_data_DFT.py
@@ -0,0 +1,49 @@
+#!/usr/bin/env python2
+
+import sys
+
+basis = sys.argv[1]
+
+filecc = "data_CC_"+basis+"_g09"
+fileLDA = "data_LDA_"+basis
+filePBE = "data_PBE_"+basis
+
+cc = []
+LDA_ful = []
+LDA_val = []
+PBE_ful = []
+PBE_val = []
+system = []
+
+with open(filecc, "r") as fp:
+   for line in fp:
+     a=line.split()
+     system.append(a[0])
+     b = a[1].replace("D","E")
+     cc.append(float(b))
+
+with open(fileLDA, "r") as fp:
+   for line in fp:
+     a=line.split()
+     LDA_ful.append(float(a[1]))
+     LDA_val.append(float(a[2]))
+
+with open(filePBE, "r") as fp:
+   for line in fp:
+     a=line.split()
+     PBE_ful.append(float(a[1]))
+     PBE_val.append(float(a[2]))
+
+file_output_cc      = open("data_CC_"+basis,"w+")
+file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
+file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
+file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
+file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
+icount = 0
+for e in cc:
+ file_output_cc.write(system[icount]+'  '+str(e) +'\n')
+ file_output_LDA_ful.write(system[icount]+'  '+str(e + LDA_ful[icount]) +'\n')
+ file_output_LDA_val.write(system[icount]+'  '+str(e + LDA_val[icount]) +'\n')
+ file_output_PBE_ful.write(system[icount]+'  '+str(e + PBE_ful[icount]) +'\n')
+ file_output_PBE_val.write(system[icount]+'  '+str(e + PBE_val[icount]) +'\n')
+ icount += 1
diff --git a/Big_data/Mixed_core/vtz/script.sh b/Big_data/Mixed_core/vtz/script.sh
new file mode 100755
index 0000000..38b56b2
--- /dev/null
+++ b/Big_data/Mixed_core/vtz/script.sh
@@ -0,0 +1,12 @@
+
+atom=$1
+mol=${atom}2
+file=$2
+
+Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
+Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
+Eatom=-${Eatom}
+Emol=-${Emol}
+echo $Eatom $Emol
+de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
+echo $de