added extrap*

Big_data/Large_core/extrap/data_CC_v5z

@@ -0,0 +1,68 @@
+Be -0.14619076394D+02
+BeH -0.15198652110D+02
+C -0.37788139553D+02
+C2H2 -0.77215687228D+02
+C2H4 -0.78468441934D+02
+C2H6 -0.79705755121D+02
+CH -0.38421203545D+02
+CH2_1A1 -0.39074863007D+02
+CH2_3B1 -0.39089996283D+02
+CH3 -0.39775742563D+02
+CH3Cl -0.49961476162D+03
+CH4 -0.40454500878D+02
+CN -0.92599097277D+02
+CO -0.11319818728D+03
+CO2 -0.18840308802D+03
+CS -0.43572924644D+03
+Cl -0.45969987351D+03
+Cl2 -0.91949226732D+03
+ClF -0.55945802101D+03
+ClO -0.53479983994D+03
+F -0.99660565430D+02
+F2 -0.19938067475D+03
+H -0.499994535159
+H2CO -0.11438012741D+03
+H2O -0.76369004983D+02
+H2O2 -0.15142495641D+03
+H2S -0.39896215392D+03
+H3COH -0.11560107851D+03
+H3CSH -0.43821142959D+03
+HCN -0.93309295885D+02
+HCO -0.11372870511D+03
+HCl -0.46037011095D+03
+HF -0.10038516639D+03
+HOCl -0.53546148098D+03
+Li -7.43272230705
+Li2 -0.14903799758D+02
+LiF -0.10731213550D+03
+LiH -0.80243610596D+01
+Mg -0.19964859005D+03
+N -0.54527791813D+02
+N2 -0.10941419115D+03
+N2H4 -0.11174783323D+03
+NH -0.55158830899D+02
+NH2 -0.55816200805D+02
+NH3 -0.56499355856D+02
+NO -0.12976693035D+03
+Na -161.858638846
+Na2 -0.32374342476D+03
+NaCl -0.62171541387D+03
+O -0.74999993617D+02
+O2 -0.15018868819D+03
+OH -0.75669540217D+02
+P -0.34082999252D+03
+P2 -0.68184107137D+03
+PH2 -0.34207402057D+03
+PH3 -0.34271316297D+03
+S -0.39767123347D+03
+S2 -0.79550405018D+03
+SO -0.47286821801D+03
+SO2 -0.54807700413D+03
+Si -0.28893887653D+03
+Si2 -0.57799696723D+03
+Si2H6 -0.58172839189D+03
+SiH2_1A1 -0.29018294101D+03
+SiH2_3B1 -0.29015048271D+03
+SiH3 -0.29080125346D+03
+SiH4 -0.29145487809D+03
+SiO -0.36424145312D+03

Big_data/Large_core/extrap/data_CC_vqz

@@ -0,0 +1,68 @@
+Be  -14.618950681
+BeH  -15.198140633
+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  -7.4326951283
+Li2  -14.903677872
+LiF  -107.30011261
+LiH  -8.0239171451
+Mg  -199.64815283
+N  -54.524683358
+N2  -109.40438477
+N2H4  -111.73585974
+NH  -55.154450368
+NH2  -55.810717987
+NH3  -56.492989182
+NO  -129.7545184
+Na  -161.85867641
+Na2  -323.74336585
+NaCl  -621.70648257
+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

Big_data/Large_core/extrap/data_CC_vqz_g09

@@ -0,0 +1,68 @@
+Be -0.14618950681D+02
+BeH -0.15198140633D+02
+C -0.37786447705D+02
+C2H2 -0.77209206009D+02
+C2H4 -0.78461619409D+02
+C2H6 -0.79698640985D+02
+CH -0.38418706669D+02
+CH2_1A1 -0.39071754359D+02
+CH2_3B1 -0.39087257474D+02
+CH3 -0.39772407249D+02
+CH3Cl -0.49960292293D+03
+CH4 -0.40450848876D+02
+CN -0.92591638542D+02
+CO -0.11318790475D+03
+CO2 -0.18838456325D+03
+CS -0.43571976695D+03
+Cl -0.45969324757D+03
+Cl2 -0.91947564418D+03
+ClF -0.55943785629D+03
+ClO -0.53478272671D+03
+F -0.99650199433D+02
+F2 -0.19935854395D+03
+H -0.499945568583
+H2CO -0.11436884198D+03
+H2O -0.76359763143D+02
+H2O2 -0.15140815198D+03
+H2S -0.39895549506D+03
+H3COH -0.11558880806D+03
+H3CSH -0.43820097840D+03
+HCN -0.93301254992D+02
+HCO -0.11371787862D+03
+HCl -0.46036210782D+03
+HF -0.10037316856D+03
+HOCl -0.53544450122D+03
+Li -7.43269512830 
+Li2 -0.14903677872D+02
+LiF -0.10730011261D+03
+LiH -0.80239171451D+01
+Mg -0.19964815283D+03
+N -0.54524683358D+02
+N2 -0.10940438477D+03
+N2H4 -0.11173585974D+03
+NH -0.55154450368D+02
+NH2 -0.55810717987D+02
+NH3 -0.56492989182D+02
+NO -0.12975451840D+03
+Na -161.858676410
+Na2 -0.32374336585D+03
+NaCl -0.62170648257D+03
+O -0.74993456741D+02
+O2 -0.15017356212D+03
+OH -0.75661553971D+02
+P -0.34082784835D+03
+P2 -0.68183204008D+03
+PH2 -0.34206968958D+03
+PH3 -0.34270793893D+03
+S -0.39766701064D+03
+S2 -0.79549120287D+03
+SO -0.47285245443D+03
+SO2 -0.54804663959D+03
+Si -0.28893754890D+03
+Si2 -0.57799220369D+03
+Si2H6 -0.58172021928D+03
+SiH2_1A1 -0.29017997596D+03
+SiH2_3B1 -0.29014781856D+03
+SiH3 -0.29079780777D+03
+SiH4 -0.29145070837D+03
+SiO -0.36422905944D+03

Big_data/Large_core/extrap/data_HF_v5z

@@ -0,0 +1,68 @@
+Be -14.5730109355
+BeH -15.1532047629
+C -37.6886421809
+C2H2 -76.8558862937
+C2H4 -78.0704079968
+C2H6 -79.2661092771
+CH -38.2795094129
+CH2_1A1 -38.8952035757
+CH2_3B1 -38.9351031538
+CH3 -39.5763164632
+CH3Cl -499.156128492
+CH4 -40.2167569582
+CN -92.2253960336
+CO -112.790248110
+CO2 -187.724239930
+CS -435.361318489
+Cl -459.483778919
+Cl2 -919.009327113
+ClF -558.918332893
+ClO -534.310722594
+F -99.4111704814
+F2 -198.775640052
+H -0.499994535159
+H2CO -113.923009495
+H2O -76.0666368448
+H2O2 -150.851719571
+H2S -398.719437717
+H3COH -115.100978596
+H3CSH -437.765945269
+HCN -92.9158703098
+HCO -113.297657912
+HCl -460.112261421
+HF -100.070304539
+HOCl -534.932859600
+Li -7.43272230705
+Li2 -14.8717973884
+LiF -106.993025028
+LiH -7.98732747344
+Mg -199.614604991
+N -54.4008511898
+N2 -108.992535220
+N2H4 -111.235408779
+NH -54.9779928932
+NH2 -55.5864556139
+NH3 -56.2241278190
+NO -129.300708165
+Na -161.858638846
+Na2 -323.715960048
+NaCl -621.459585494
+O -74.8122304070
+O2 -149.667174197
+OH -75.4223972774
+P -340.718675375
+P2 -681.499261382
+PH2 -341.886857619
+PH3 -342.493938363
+S -397.507107256
+S2 -795.091886582
+SO -472.401622783
+SO2 -547.321555654
+Si -288.854436365
+Si2 -577.779942455
+Si2H6 -581.383995407
+SiH2_1A1 -290.034915857
+SiH2_3B1 -290.026581790
+SiH3 -290.644935963
+SiH4 -291.267988280
+SiO -363.854107205

Big_data/Large_core/extrap/data_HF_vqz

@@ -0,0 +1,68 @@
+Be -14.5729680887
+BeH -15.1530586561
+C -37.6882982133
+C2H2 -76.8547694185
+C2H4 -78.0690739126
+C2H6 -79.2647765432
+CH -38.2789458981
+CH2_1A1 -38.8944827373
+CH2_3B1 -38.9344873301
+CH3 -39.5755866163
+CH3Cl -499.154327809
+CH4 -40.2160189855
+CN -92.2241923890
+CO -112.788485682
+CO2 -187.720994643
+CS -435.359169203
+Cl -459.483237180
+Cl2 -919.006810421
+ClF -558.914212603
+ClO -534.307297509
+F -99.4089518009
+F2 -198.771140754
+H -0.499945568583
+H2CO -113.920797665
+H2O -76.0643858470
+H2O2 -150.848390371
+H2S -398.717732363
+H3COH -115.098398154
+H3CSH -437.763602519
+HCN -92.9145652836
+HCO -113.295540679
+HCl -460.111065983
+HF -100.067559272
+HOCl -534.929667132
+Li -7.43269512830
+Li2 -14.8717288551
+LiF -106.990662525
+LiH -7.98718094862
+Mg -199.614232889
+N -54.4001758826
+N2 -108.990857991
+N2H4 -111.232836051
+NH -54.9770069894
+NH2 -55.5851659656
+NH3 -56.2225361861
+NO -129.298404896
+Na -161.858676410
+Na2 -323.715944437
+NaCl -621.458495757
+O -74.8108432950
+O2 -149.664216374
+OH -75.4206033808
+P -340.718334671
+P2 -681.496943950
+PH2 -341.885504842
+PH3 -342.492094937
+S -397.506630709
+S2 -795.089081822
+SO -472.397041436
+SO2 -547.310486557
+Si -288.854107063
+Si2 -577.778589221
+Si2H6 -581.380512618
+SiH2_1A1 -290.033709154
+SiH2_3B1 -290.025484583
+SiH3 -290.643381704
+SiH4 -291.265998816
+SiO -363.850307683

Big_data/Large_core/extrap/data_extrap_CC_Q5

@@ -0,0 +1,68 @@
+Be  -14.6191633356
+BeH  -15.1990354492
+C  -37.7895537226
+C2H2  -77.221315392
+C2H4  -78.4742002981
+C2H6  -79.7118208544
+CH  -38.4232319895
+CH2_1A1  -39.0773682499
+CH2_3B1  -39.0922236774
+CH3  -39.7784761678
+CH3Cl  -499.625293299
+CH4  -40.4575582202
+CN  -92.6056599948
+CO  -113.207126403
+CO2  -188.419118953
+CS  -435.736937146
+Cl  -459.706256934
+Cl2  -919.507067528
+ClF  -559.47485451
+ClO  -534.814201272
+F  -99.6691134342
+F2  -199.399173375
+H  -0.499994535159
+H2CO  -114.389647253
+H2O  -76.3763396371
+H2O2  -151.439094356
+H2S  -398.967351041
+H3COH  -115.611245076
+H3CSH  -438.219936806
+HCN  -93.3163630239
+HCO  -113.737842691
+HCl  -460.377253447
+HF  -100.394873997
+HOCl  -535.475946336
+Li  -7.43272230705
+Li2  -14.9038557346
+LiF  -107.322270988
+LiH  -8.024673075
+Mg  -199.648658371
+N  -54.5303446238
+N2  -109.422720095
+N2H4  -111.757696325
+NH  -55.1623924751
+NH2  -55.8206001962
+NH3  -56.5043657352
+NO  -129.777536179
+Na  -161.858638846
+Na2  -323.743470188
+NaCl  -621.723641084
+O  -75.0053966481
+O2  -150.201454875
+OH  -75.6760371082
+P  -340.831884681
+P2  -681.848115418
+PH2  -342.077145252
+PH3  -342.716709844
+S  -397.675163996
+S2  -795.514586626
+SO  -472.879950189
+SO2  -548.097248529
+Si  -288.939923956
+Si2  -578.000545256
+Si2H6  -581.733312358
+SiH2_1A1  -290.184785833
+SiH2_3B1  -290.152126716
+SiH3  -290.803237912
+SiH4  -291.457165572
+SiO  -364.250469942

Big_data/Large_core/extrap/produce_data_DFT.py

@@ -0,0 +1,67 @@
+#!/usr/bin/env python2
+
+import sys
+
+basis5 = "v5z"
+basis4 = "vqz"
+
+fileCC5 = "data_CC_"+basis5
+fileCC4 = "data_CC_"+basis4
+
+fileHF5 = "data_HF_"+basis5
+fileHF4 = "data_HF_"+basis4
+
+CC5 = []
+CC4 = []
+
+HF5 = []
+HF4 = []
+
+Ecor4 = []
+Ecor5 = []
+
+system = []
+
+with open(fileCC4, "r") as fp:
+   for line in fp:
+     a=line.split()
+     b = a[1].replace("D","E")
+     system.append(a[0])
+     CC4.append(float(b))
+
+with open(fileCC5, "r") as fp:
+   for line in fp:
+     a=line.split()
+     b = a[1].replace("D","E")
+     system.append(a[0])
+     CC5.append(float(b))
+
+with open(fileHF4, "r") as fp:
+   for line in fp:
+     a=line.split()
+     b = a[1].replace("D","E")
+     system.append(a[0])
+     HF4.append(float(b))
+
+with open(fileHF5, "r") as fp:
+   for line in fp:
+     a=line.split()
+     b = a[1].replace("D","E")
+     system.append(a[0])
+     HF5.append(float(b))
+
+def extrapecor(EX,EY,X,Y):
+    denom = (X**3 - Y**3)
+    num = (EX*X**3 - EY*Y**3)
+    return num/denom
+
+file_output_extrap  = open("data_extrap_CC_Q5","w+")
+icount = 0
+for e in CC4:
+ Ecor4.append(CC4[icount] - HF4[icount])
+ Ecor5.append(CC5[icount] - HF5[icount])
+ ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4)
+ print Ecor4[icount], Ecor5[icount], ecor
+
+ file_output_extrap.write(system[icount]+'  '+str(HF5[icount] + ecor ) +'\n')
+ icount += 1

G09/Large_core/data_CC_v5z_g09

@@ -0,0 +1,68 @@
+Be -0.14619076394D+02
+BeH -0.15198652110D+02
+C -0.37788139553D+02
+C2H2 -0.77215687228D+02
+C2H4 -0.78468441934D+02
+C2H6 -0.79705755121D+02
+CH -0.38421203545D+02
+CH2_1A1 -0.39074863007D+02
+CH2_3B1 -0.39089996283D+02
+CH3 -0.39775742563D+02
+CH3Cl -0.49961476162D+03
+CH4 -0.40454500878D+02
+CN -0.92599097277D+02
+CO -0.11319818728D+03
+CO2 -0.18840308802D+03
+CS -0.43572924644D+03
+Cl -0.45969987351D+03
+Cl2 -0.91949226732D+03
+ClF -0.55945802101D+03
+ClO -0.53479983994D+03
+F -0.99660565430D+02
+F2 -0.19938067475D+03
+H -0.499994535159
+H2CO -0.11438012741D+03
+H2O -0.76369004983D+02
+H2O2 -0.15142495641D+03
+H2S -0.39896215392D+03
+H3COH -0.11560107851D+03
+H3CSH -0.43821142959D+03
+HCN -0.93309295885D+02
+HCO -0.11372870511D+03
+HCl -0.46037011095D+03
+HF -0.10038516639D+03
+HOCl -0.53546148098D+03
+Li -7.43272230705
+Li2 -0.14903799758D+02
+LiF -0.10731213550D+03
+LiH -0.80243610596D+01
+Mg -0.19964859005D+03
+N -0.54527791813D+02
+N2 -0.10941419115D+03
+N2H4 -0.11174783323D+03
+NH -0.55158830899D+02
+NH2 -0.55816200805D+02
+NH3 -0.56499355856D+02
+NO -0.12976693035D+03
+Na -161.858638846
+Na2 -0.32374342476D+03
+NaCl -0.62171541387D+03
+O -0.74999993617D+02
+O2 -0.15018868819D+03
+OH -0.75669540217D+02
+P -0.34082999252D+03
+P2 -0.68184107137D+03
+PH2 -0.34207402057D+03
+PH3 -0.34271316297D+03
+S -0.39767123347D+03
+S2 -0.79550405018D+03
+SO -0.47286821801D+03
+SO2 -0.54807700413D+03
+Si -0.28893887653D+03
+Si2 -0.57799696723D+03
+Si2H6 -0.58172839189D+03
+SiH2_1A1 -0.29018294101D+03
+SiH2_3B1 -0.29015048271D+03
+SiH3 -0.29080125346D+03
+SiH4 -0.29145487809D+03
+SiO -0.36424145312D+03

G09/Large_core/data_HF_v5z_g09

@@ -0,0 +1,68 @@
+Be -14.5730109355
+BeH -15.1532047629
+C -37.6886421809
+C2H2 -76.8558862937
+C2H4 -78.0704079968
+C2H6 -79.2661092771
+CH -38.2795094129
+CH2_1A1 -38.8952035757
+CH2_3B1 -38.9351031538
+CH3 -39.5763164632
+CH3Cl -499.156128492
+CH4 -40.2167569582
+CN -92.2253960336
+CO -112.790248110
+CO2 -187.724239930
+CS -435.361318489
+Cl -459.483778919
+Cl2 -919.009327113
+ClF -558.918332893
+ClO -534.310722594
+F -99.4111704814
+F2 -198.775640052
+H -0.499994535159
+H2CO -113.923009495
+H2O -76.0666368448
+H2O2 -150.851719571
+H2S -398.719437717
+H3COH -115.100978596
+H3CSH -437.765945269
+HCN -92.9158703098
+HCO -113.297657912
+HCl -460.112261421
+HF -100.070304539
+HOCl -534.932859600
+Li -7.43272230705
+Li2 -14.8717973884
+LiF -106.993025028
+LiH -7.98732747344
+Mg -199.614604991
+N -54.4008511898
+N2 -108.992535220
+N2H4 -111.235408779
+NH -54.9779928932
+NH2 -55.5864556139
+NH3 -56.2241278190
+NO -129.300708165
+Na -161.858638846
+Na2 -323.715960048
+NaCl -621.459585494
+O -74.8122304070
+O2 -149.667174197
+OH -75.4223972774
+P -340.718675375
+P2 -681.499261382
+PH2 -341.886857619
+PH3 -342.493938363
+S -397.507107256
+S2 -795.091886582
+SO -472.401622783
+SO2 -547.321555654
+Si -288.854436365
+Si2 -577.779942455
+Si2H6 -581.383995407
+SiH2_1A1 -290.034915857
+SiH2_3B1 -290.026581790
+SiH3 -290.644935963
+SiH4 -291.267988280
+SiO -363.854107205