updated data

Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz

@@ -1,5 +1,5 @@
-Be  -14.6585367019
-BeH  -15.2341631887
+Be  -14.6670327918
+BeH  -15.2431905455
 C  -37.8199644218
 C2H2  -77.2536034648
 C2H4  -78.5063388768
@@ -9,33 +9,33 @@ 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
+CH4  -40.7790265996
+CN  -92.5732725519
+CO  -113.20255983
+CO2  -188.313146072
+CS  -435.871876483
+Cl  -459.973687347
+Cl2  -919.589046254
+ClF  -559.850895479
+ClO  -535.018180315
+F  -99.9523985392
+F2  -199.208615401
+H  -0.72951810962
+H2CO  -114.21852437
+H2O  -76.4160302069
+H2O2  -151.302038799
+H2S  -399.072012381
+H3COH  -115.734634996
+H3CSH  -438.23892971
 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
+Li  -7.4782922922
+Li2  -14.9953645952
+LiF  -107.326712198
+LiH  -8.0664856141
 Mg  -199.897883157
 N  -54.5486101657
 N2  -109.439416962
@@ -44,9 +44,9 @@ NH  -55.171320476
 NH2  -55.8210126465
 NH3  -56.4976254753
 NO  -129.77628011
-Na  -162.101631346
-Na2  -324.22916976
-NaCl  -622.172648605
+Na  -162.177123239
+Na2  -324.381623381
+NaCl  -622.248019596
 O  -75.0012773026
 O2  -150.177725434
 OH  -75.6599267096

Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz

@@ -1,5 +1,5 @@
-Be  -14.6585367019
-BeH  -15.2341631887
+Be  -14.6670327918
+BeH  -15.2431905455
 C  -37.7787255617
 C2H2  -77.1739887089
 C2H4  -78.4268831456
@@ -9,33 +9,33 @@ 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
+CH4  -40.4768386106
+CN  -92.5339238209
+CO  -113.121292562
+CO2  -188.231331178
+CS  -435.749387604
+Cl  -459.669994229
+Cl2  -919.321840302
+ClF  -559.317244844
+ClO  -534.709732817
+F  -99.6439810361
+F2  -199.166595455
+H  -0.64585710622
+H2CO  -114.21852437
+H2O  -76.3349856921
+H2O2  -151.260672922
+H2S  -398.989095567
+H3COH  -115.472205375
+H3CSH  -438.158142858
 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
+Li  -7.4782922922
+Li2  -14.9953645952
+LiF  -107.285021713
+LiH  -8.0664856141
 Mg  -199.856082685
 N  -54.5063334836
 N2  -109.357413837
@@ -44,9 +44,9 @@ NH  -55.129840677
 NH2  -55.7801325405
 NH3  -56.4571223616
 NO  -129.69367951
-Na  -162.059382352
-Na2  -324.144663085
-NaCl  -621.863962383
+Na  -162.136379426
+Na2  -324.300150414
+NaCl  -621.940851017
 O  -74.9590360848
 O2  -150.094389957
 OH  -75.6182614555

Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz

@@ -1,5 +1,5 @@
-Be  -14.6547566354
-BeH  -15.2300587419
+Be  -14.6681730456
+BeH  -15.2436733126
 C  -37.8158534001
 C2H2  -77.2536825651
 C2H4  -78.5059101577
@@ -9,33 +9,33 @@ 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
+CH4  -40.8365475069
+CN  -92.5725696615
+CO  -113.204650624
+CO2  -188.320331977
+CS  -435.887765683
+Cl  -460.031786962
+Cl2  -919.652427018
+ClF  -559.981184442
+ClO  -535.095298672
+F  -100.02325821
+F2  -199.218373167
+H  -0.75265697722
+H2CO  -114.21852437
+H2O  -76.423298568
+H2O2  -151.30889522
+H2S  -399.085373113
+H3COH  -115.792205698
+H3CSH  -438.245733913
 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
+Li  -7.4792966986
+Li2  -14.9968244036
+LiF  -107.338162051
+LiH  -8.066208365
 Mg  -199.934321462
 N  -54.545274297
 N2  -109.446498175
@@ -44,9 +44,9 @@ NH  -55.1705547971
 NH2  -55.8222055064
 NH3  -56.5001901425
 NO  -129.785471893
-Na  -162.132745985
-Na2  -324.29111598
-NaCl  -622.267310164
+Na  -162.201162514
+Na2  -324.429336822
+NaCl  -622.335570435
 O  -75.0038329071
 O2  -150.188981159
 OH  -75.6649212788

Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz

@@ -1,5 +1,5 @@
-Be  -14.6547566354
-BeH  -15.2300587419
+Be  -14.6681730456
+BeH  -15.2436733126
 C  -37.7757651496
 C2H2  -77.1758679532
 C2H4  -78.428323527
@@ -9,33 +9,33 @@ 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
+CH4  -40.4753135605
+CN  -92.5340600739
+CO  -113.124924043
+CO2  -188.239682808
+CS  -435.766290176
+Cl  -459.669234279
+Cl2  -919.319913979
+ClF  -559.316717171
+ClO  -534.721608915
+F  -99.6493950335
+F2  -199.176393922
+H  -0.66916472652
+H2CO  -114.21852437
+H2O  -76.3432484655
+H2O2  -151.267659237
+H2S  -399.00269076
+H3COH  -115.469726002
+H3CSH  -438.166005735
 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
+Li  -7.4792966986
+Li2  -14.9968244036
+LiF  -107.296796837
+LiH  -8.066208365
 Mg  -199.905632425
 N  -54.5026215
 N2  -109.365262933
@@ -44,9 +44,9 @@ NH  -55.1291691371
 NH2  -55.781617533
 NH3  -56.4600254032
 NO  -129.703403381
-Na  -162.103959558
-Na2  -324.233410056
-NaCl  -621.90676827
+Na  -162.158464658
+Na2  -324.343949041
+NaCl  -621.961116824
 O  -74.9612424273
 O2  -150.105842245
 OH  -75.623249912

Big_data/Mixed_core/vdz/data_CC_vdz

@@ -1,5 +1,5 @@
-Be  -14.617407091
-BeH  -15.189023417
+Be  -14.651820216
+BeH  -15.223507088
 C  -37.760324327
 C2H2  -77.108707577
 C2H4  -78.354582318
@@ -32,10 +32,10 @@ HCO  -113.57595116
 HCl  -460.25461199
 HF  -100.22815608
 HOCl  -535.22898901
-Li  -7.4326375328
-Li2  -14.901426259
-LiF  -107.15527695
-LiH  -8.0147734794
+Li  -7.4660244727
+Li2  -14.969183803
+LiF  -107.18994622
+LiH  -8.0486663437
 Mg  -199.64469782
 N  -54.478432936
 N2  -109.27547265
@@ -44,9 +44,9 @@ NH  -55.091448548
 NH2  -55.732869714
 NH3  -56.402462813
 NO  -129.59804235
-Na  -161.85421262
-Na2  -323.7333739
-NaCl  -621.58966258
+Na  -162.0437134
+Na2  -324.11354247
+NaCl  -621.77897496
 O  -74.90989012
 O2  -149.98528959
 OH  -75.559315945

Big_data/Mixed_core/vdz/data_CC_vdz_g09

@@ -1,5 +1,5 @@
-Be -0.14617407091D+02
-BeH -0.15189023417D+02
+Be -0.14651820216D+02
+BeH -0.15223507088D+02
 C -0.37760324327D+02
 C2H2 -0.77108707577D+02
 C2H4 -0.78354582318D+02
@@ -32,10 +32,10 @@ HCO -0.11357595116D+03
 HCl -0.46025461199D+03
 HF -0.10022815608D+03
 HOCl -0.53522898901D+03
-Li -0.74326375328D+01
-Li2 -0.14901426259D+02
-LiF -0.10715527695D+03
-LiH -0.80147734794D+01
+Li -0.74660244727D+01
+Li2 -0.14969183803D+02
+LiF -0.10718994622D+03
+LiH -0.80486663437D+01
 Mg -0.19964469782D+03
 N -0.54478432936D+02
 N2 -0.10927547265D+03
@@ -44,9 +44,9 @@ NH -0.55091448548D+02
 NH2 -0.55732869714D+02
 NH3 -0.56402462813D+02
 NO -0.12959804235D+03
-Na -0.16185421262D+03
-Na2 -0.32373337390D+03
-NaCl -0.62158966258D+03
+Na -0.16204371340D+03
+Na2 -0.32411354247D+03
+NaCl -0.62177897496D+03
 O -0.74909890120D+02
 O2 -0.14998528959D+03
 OH -0.75559315945D+02

Big_data/Mixed_core/vdz/data_HF_vdz_g09

@@ -1,5 +1,5 @@
-Be -14.5723376310
-BeH -15.1494410529
+Be -14.5723382053
+BeH -15.1496023227
 C -37.6824178815
 C2H2 -76.8259233629
 C2H4 -78.0400754939
@@ -32,10 +32,10 @@ HCO -113.253525917
 HCl -460.089423421
 HF -100.019312518
 HOCl -534.872707056
-Li -7.43241987968
-Li2 -14.8698209829
-LiF -106.945122949
-LiH -7.98368349655
+Li -7.43241988378
+Li2 -14.8707389751
+LiF -106.946392012
+LiH -7.98396056191
 Mg -199.608296959
 N -54.3884142370
 N2 -108.953974619
@@ -44,9 +44,9 @@ NH -54.9594292312
 NH2 -55.5626036604
 NH3 -56.1955077685
 NO -129.253576814
-Na -161.853026642
-Na2 -323.704056379
-NaCl -621.433617551
+Na -161.853030900
+Na2 -323.704597288
+NaCl -621.434035744
 O -74.7875130746
 O2 -149.608298930
 OH -75.3898114897

Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz

@@ -1,5 +1,5 @@
-Be  -14.6565890978
-BeH  -15.2362237609
+Be  -14.6685116699
+BeH  -15.2481512202
 C  -37.8207903811
 C2H2  -77.2721155761
 C2H4  -78.5248256147
@@ -9,33 +9,33 @@ 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
+CH4  -40.7443658217
+CN  -92.6121233156
+CO  -113.246556541
+CO2  -188.428333728
+CS  -435.85273767
+Cl  -459.975987225
+Cl2  -919.698222439
+ClF  -559.925850766
+ClO  -535.075800636
+F  -99.9516938185
+F2  -199.362747187
+H  -0.636312010102
+H2CO  -114.33367415
+H2O  -76.4344997688
+H2O2  -151.420388485
+H2S  -399.056332689
+H3COH  -115.813238421
+H3CSH  -438.273515859
 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
+Li  -7.4792522204
+Li2  -14.9972879648
+LiF  -107.384143786
+LiH  -8.0713090844
 Mg  -199.903988539
 N  -54.5594959435
 N2  -109.472676999
@@ -44,9 +44,9 @@ NH  -55.1885846077
 NH2  -55.8442392523
 NH3  -56.5259034202
 NO  -129.824467421
-Na  -162.104742749
-Na2  -324.236810896
-NaCl  -622.200677944
+Na  -162.20624645
+Na2  -324.439652444
+NaCl  -622.30177997
 O  -75.0299587082
 O2  -150.244445013
 OH  -75.6969456514

Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz

@@ -1,5 +1,5 @@
-Be  -14.6565890978
-BeH  -15.2362237609
+Be  -14.6685116699
+BeH  -15.2481512202
 C  -37.7888892892
 C2H2  -77.215991845
 C2H4  -78.4692337595
@@ -9,33 +9,33 @@ 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
+CH4  -40.4791497926
+CN  -92.5848747929
+CO  -113.186576027
+CO2  -188.36769572
+CS  -435.763296134
+Cl  -459.70714635
+Cl2  -919.456958587
+ClF  -559.444915565
+ClO  -534.803849574
+F  -99.6796813404
+F2  -199.330701647
+H  -0.573043486202
+H2CO  -114.33367415
+H2O  -76.3759834957
+H2O2  -151.389906983
+H2S  -398.994780523
+H3COH  -115.575500869
+H3CSH  -438.215657213
 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
+Li  -7.4792522204
+Li2  -14.9972879648
+LiF  -107.352971106
+LiH  -8.0713090844
 Mg  -199.862556215
 N  -54.527140724
 N2  -109.41257539
@@ -44,9 +44,9 @@ NH  -55.1576150027
 NH2  -55.8142825266
 NH3  -56.4968990951
 NO  -129.763141803
-Na  -162.063397678
-Na2  -324.154163636
-NaCl  -621.919040488
+Na  -162.178557239
+Na2  -324.384479016
+NaCl  -622.033850551
 O  -74.9976750277
 O2  -150.182069721
 OH  -75.6656816882

Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz

@@ -1,5 +1,5 @@
-Be  -14.6563207949
-BeH  -15.2360381994
+Be  -14.6685605053
+BeH  -15.24786822
 C  -37.8218407258
 C2H2  -77.275798016
 C2H4  -78.5281206547
@@ -9,33 +9,33 @@ 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
+CH4  -40.8075859857
+CN  -92.6133098842
+CO  -113.252151555
+CO2  -188.436688128
+CS  -435.867333902
+Cl  -460.040098191
+Cl2  -919.765427656
+ClF  -560.061149353
+ClO  -535.152291856
+F  -100.024805926
+F2  -199.37096114
+H  -0.653842109102
+H2CO  -114.33367415
+H2O  -76.4422997748
+H2O2  -151.425942153
+H2S  -399.067574154
+H3COH  -115.874847012
+H3CSH  -438.280741362
 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
+Li  -7.4792774788
+Li2  -14.9971437364
+LiF  -107.392294322
+LiH  -8.0708768733
 Mg  -199.944530363
 N  -54.5614579259
 N2  -109.480389512
@@ -44,9 +44,9 @@ NH  -55.1911727085
 NH2  -55.847184757
 NH3  -56.5290167626
 NO  -129.833839957
-Na  -162.138964357
-Na2  -324.305615978
-NaCl  -622.301870643
+Na  -162.224293554
+Na2  -324.475651172
+NaCl  -622.38668101
 O  -75.0344672523
 O2  -150.255248645
 OH  -75.7021061235

Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz

@@ -1,5 +1,5 @@
-Be  -14.6563207949
-BeH  -15.2360381994
+Be  -14.6685605053
+BeH  -15.24786822
 C  -37.7871657685
 C2H2  -77.2133682863
 C2H4  -78.4662376589
@@ -9,33 +9,33 @@ 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
+CH4  -40.4747232145
+CN  -92.5829813437
+CO  -113.184307809
+CO2  -188.366529681
+CS  -435.761748028
+Cl  -459.70371367
+Cl2  -919.454125956
+ClF  -559.439967166
+ClO  -534.802384009
+F  -99.6765469183
+F2  -199.331199754
+H  -0.574993774902
+H2CO  -114.33367415
+H2O  -76.3742329724
+H2O2  -151.389101568
+H2S  -398.993467033
+H3COH  -115.572614978
+H3CSH  -438.213371338
 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
+Li  -7.4792774788
+Li2  -14.9971437364
+LiF  -107.353206229
+LiH  -8.0708768733
 Mg  -199.91447826
 N  -54.5247953983
 N2  -109.410798056
@@ -44,9 +44,9 @@ NH  -55.1556004325
 NH2  -55.8124716415
 NH3  -56.4951553971
 NO  -129.761569182
-Na  -162.109243109
-Na2  -324.245837229
-NaCl  -621.961720278
+Na  -162.1840041
+Na2  -324.395235231
+NaCl  -622.036043114
 O  -74.9962083081
 O2  -150.180471415
 OH  -75.6646482093

Big_data/Mixed_core/vtz/data_CC_vtz

@@ -1,5 +1,5 @@
-Be  -14.623790138
-BeH  -15.202843607
+Be  -14.662340258
+BeH  -15.240326683
 C  -37.780672288
 C2H2  -77.187424777
 C2H4  -78.438651809
@@ -32,10 +32,10 @@ HCO  -113.6840405
 HCl  -460.33719189
 HF  -100.33835076
 HOCl  -535.39466875
-Li  -7.4460657819
-Li2  -14.930948732
-LiF  -107.27846722
-LiH  -8.0366472499
+Li  -7.4742477646
+Li2  -14.98667726
+LiF  -107.30696453
+LiH  -8.0644005325
 Mg  -199.6660607
 N  -54.514566274
 N2  -109.37387164
@@ -44,9 +44,9 @@ NH  -55.140575957
 NH2  -55.793569123
 NH3  -56.473175905
 NO  -129.71694091
-Na  -161.86981399
-Na2  -323.76908346
-NaCl  -621.69045136
+Na  -162.13084518
+Na2  -324.2886759
+NaCl  -621.95056277
 O  -74.973856232
 O2  -150.12866633
 OH  -75.637659905

Big_data/Mixed_core/vtz/data_CC_vtz_g09

@@ -1,5 +1,5 @@
-Be -0.14623790138D+02
-BeH -0.15202843607D+02
+Be -0.14662340258D+02
+BeH -0.15240326683D+02
 C -0.37780672288D+02
 C2H2 -0.77187424777D+02
 C2H4 -0.78438651809D+02
@@ -20,7 +20,7 @@ ClF -0.55937982069D+03
 ClO -0.53473433032D+03
 F -0.99620306531D+02
 F2 -0.19929566025D+03
-H -0.499809811302
+H -0.4998098113018435
 H2CO -0.11433367415D+03
 H2O -0.76332201440D+02
 H2O2 -0.15135850867D+03
@@ -32,10 +32,10 @@ HCO -0.11368404050D+03
 HCl -0.46033719189D+03
 HF -0.10033835076D+03
 HOCl -0.53539466875D+03
-Li -0.74460657819D+01
-Li2 -0.14930948732D+02
-LiF -0.10727846722D+03
-LiH -0.80366472499D+01
+Li -0.74742477646D+01
+Li2 -0.14986677260D+02
+LiF -0.10730696453D+03
+LiH -0.80644005325D+01
 Mg -0.19966606070D+03
 N -0.54514566274D+02
 N2 -0.10937387164D+03
@@ -44,9 +44,9 @@ NH -0.55140575957D+02
 NH2 -0.55793569123D+02
 NH3 -0.56473175905D+02
 NO -0.12971694091D+03
-Na -0.16186981399D+03
-Na2 -0.32376908346D+03
-NaCl -0.62169045136D+03
+Na -0.16213084518D+03
+Na2 -0.32428867590D+03
+NaCl -0.62195056277D+03
 O -0.74973856232D+02
 O2 -0.15012866633D+03
 OH -0.75637659905D+02

Big_data/Mixed_core/vtz/data_HF_vtz

@@ -1,17 +1,6 @@
 Be -14.57287346825271
-Cl -459.4798365835574
-C -37.68670805140204
-F -99.40093527229371
-H -0.4998098113018435
-Li -7.432678855856072
-Mg -199.6133474138453
-Na -161.8579959440227
-N -54.39735784511185
-O -74.80564442257051
-P -340.7159838199397
-Si -288.8521514957108
-S -397.5036123554730
 BeH -15.15206343502708
+C -37.68670805140204
 C2H2 -76.84974522333661
 C2H4 -78.06379821004553
 C2H6 -79.25955458416693
@@ -20,45 +9,56 @@ CH2_1A1 -38.89174430413944
 CH2_3B1 -38.93203982527262
 CH3 -39.57284524401498
 CH3Cl -499.1475385042579
+CH3SH -437.7562436496634
 CH4 -40.21321494661727
 CN -92.21791957830477
 CO -112.7800150875000
 CO2 -187.7065977685389
 CS -435.3523858921484
+Cl -459.4798365835574
 Cl2 -918.9983349505171
 ClF -558.9001225353065
 ClO -534.2964876399504
+F -99.40093527229371
 F2 -198.7548734618071
+H -0.4998098113018435
 H2CO -113.9117970698719
 H2O -76.05674561035146
 H2O2 -150.8360942994446
 H2S -398.7127820525490
 H3COH -115.0889211523879
-CH3SH -437.7562436496634
 HCN -92.90824524729561
 HCO -113.2867026835059
 HCl -460.1066813309198
 HF -100.0578909663864
 HOCl -534.9187937925880
+Li -7.432678855856072
 Li2 -14.87158417233550
 LiF -106.9801204660351
 LiH -7.986647754419305
+Mg -199.6133474138453
+N -54.39735784511185
 N2 -108.9832538669589
 N2H4 -111.2236093061437
 NH -54.97327941489279
 NH2 -55.58064355849948
 NH3 -56.21735962068936
 NO -129.2889183157608
+Na -161.8579959440227
 Na2 -323.7145598827865
 NaCl -621.4535390473015
+O -74.80564442257051
 O2 -149.6527978586321
 OH -75.41418409285936
+P -340.7159838199397
 P2 -681.4895770486576
 PH2 -341.8813296277357
 PH3 -342.4871626164872
+S -397.5036123554730
 S2 -795.0810068096927
 SO -472.3845097372063
 SO2 -547.2856189439703
+Si -288.8521514957108
 Si2 -577.7737250529183
 Si2H6 -581.3708507653093
 SiH2_1A1 -290.0303049379488

Big_data/Mixed_core/vtz/data_HF_vtz_g09

@@ -1,6 +1,4 @@
-Be -14.5728734683
-BeH -15.1520634336
-C -37.6867080510
+BeH -15.1524026359
 C2H2 -76.8497451593
 C2H4 -78.0637981585
 C2H6 -79.2595545398
@@ -14,13 +12,10 @@ CN -92.2179193957
 CO -112.780014938
 CO2 -187.706597478
 CS -435.352385868
-Cl -459.479836512
 Cl2 -918.998334741
 ClF -558.900122361
 ClO -534.296487509
-F -99.4009352589
 F2 -198.754873468
-H -0.499809811302
 H2CO -113.911797007
 H2O -76.0567455313
 H2O2 -150.836094251
@@ -32,33 +27,25 @@ HCO -113.286702635
 HCl -460.106681304
 HF -100.057890899
 HOCl -534.918793658
-Li -7.43267885824
-Li2 -14.8715841772
-LiF -106.980120380
-LiH -7.98664775728
-Mg -199.613347406
-N -54.3973578376
+Li2 -14.8716637609
+LiF -106.980961754
+LiH -7.98683279636
 N2 -108.983253708
 N2H4 -111.223609225
 NH -54.9732793879
 NH2 -55.5806435313
 NH3 -56.2173595670
 NO -129.288918187
-Na -161.857995939
-Na2 -323.714559865
-NaCl -621.453539083
-O -74.8056444139
+Na2 -323.714736958
+NaCl -621.454444747
 O2 -149.652797894
 OH -75.4141840338
-P -340.715983797
 P2 -681.489576996
 PH2 -341.881329608
 PH3 -342.487162587
-S -397.503612308
 S2 -795.081006697
 SO -472.384509583
 SO2 -547.285618713
-Si -288.852151488
 Si2 -577.773725037
 Si2H6 -581.370850734
 SiH2_1A1 -290.030181359
@@ -66,3 +53,16 @@ SiH2_3B1 -290.021645441
 SiH3 -290.638696702
 SiH4 -291.260546456
 SiO -363.838708411
+Be -14.5728734831
+Cl -459.479836512
+C -37.6867080510
+F -99.4009352589
+H -0.499809811302
+Li -7.43267926828
+Mg -199.613347406
+Na -161.857997021
+N -54.3973578376
+O -74.8056444139
+P -340.715983797
+Si -288.852151488
+S -397.503612308

G09/Mixed_core/data_CC_vdz_g09

@@ -1,5 +1,5 @@
-Be -0.14617407091D+02
-BeH -0.15189023417D+02
+Be -0.14651820216D+02
+BeH -0.15223507088D+02
 C -0.37760324327D+02
 C2H2 -0.77108707577D+02
 C2H4 -0.78354582318D+02
@@ -32,10 +32,10 @@ HCO -0.11357595116D+03
 HCl -0.46025461199D+03
 HF -0.10022815608D+03
 HOCl -0.53522898901D+03
-Li -0.74326375328D+01
-Li2 -0.14901426259D+02
-LiF -0.10715527695D+03
-LiH -0.80147734794D+01
+Li -0.74660244727D+01
+Li2 -0.14969183803D+02
+LiF -0.10718994622D+03
+LiH -0.80486663437D+01
 Mg -0.19964469782D+03
 N -0.54478432936D+02
 N2 -0.10927547265D+03
@@ -44,9 +44,9 @@ NH -0.55091448548D+02
 NH2 -0.55732869714D+02
 NH3 -0.56402462813D+02
 NO -0.12959804235D+03
-Na -0.16185421262D+03
-Na2 -0.32373337390D+03
-NaCl -0.62158966258D+03
+Na -0.16204371340D+03
+Na2 -0.32411354247D+03
+NaCl -0.62177897496D+03
 O -0.74909890120D+02
 O2 -0.14998528959D+03
 OH -0.75559315945D+02

G09/Mixed_core/data_CC_vtz_g09

@@ -1,6 +1,4 @@
-Be -0.14623790138D+02
-BeH -0.15202843607D+02
-C -0.37780672288D+02
+BeH -0.15240326683D+02
 C2H2 -0.77187424777D+02
 C2H4 -0.78438651809D+02
 C2H6 -0.79674403076D+02
@@ -14,13 +12,10 @@ CN -0.92567381680D+02
 CO -0.11315552855D+03
 CO2 -0.18832717173D+03
 CS -0.43569269106D+03
-Cl -0.45967175706D+03
 Cl2 -0.91942662216D+03
 ClF -0.55937982069D+03
 ClO -0.53473433032D+03
-F -0.99620306531D+02
 F2 -0.19929566025D+03
-H -0.499809811302
 H2CO -0.11433367415D+03
 H2O -0.76332201440D+02
 H2O2 -0.15135850867D+03
@@ -32,33 +27,25 @@ HCO -0.11368404050D+03
 HCl -0.46033719189D+03
 HF -0.10033835076D+03
 HOCl -0.53539466875D+03
-Li -0.74460657819D+01
-Li2 -0.14930948732D+02
-LiF -0.10727846722D+03
-LiH -0.80366472499D+01
-Mg -0.19966606070D+03
-N -0.54514566274D+02
+Li2 -0.14986677260D+02
+LiF -0.10730696453D+03
+LiH -0.80644005325D+01
 N2 -0.10937387164D+03
 N2H4 -0.11169862476D+03
 NH -0.55140575957D+02
 NH2 -0.55793569123D+02
 NH3 -0.56473175905D+02
 NO -0.12971694091D+03
-Na -0.16186981399D+03
-Na2 -0.32376908346D+03
-NaCl -0.62169045136D+03
-O -0.74973856232D+02
+Na2 -0.32428867590D+03
+NaCl -0.62195056277D+03
 O2 -0.15012866633D+03
 OH -0.75637659905D+02
-P -0.34082095217D+03
 P2 -0.68180706100D+03
 PH2 -0.34205649591D+03
 PH3 -0.34269244896D+03
-S -0.39765326254D+03
 S2 -0.79545520243D+03
 SO -0.47280969666D+03
 SO2 -0.54797085254D+03
-Si -0.28893303775D+03
 Si2 -0.57797799428D+03
 Si2H6 -0.58169482092D+03
 SiH2_1A1 -0.29017069717D+03
@@ -66,3 +53,16 @@ SiH2_3B1 -0.29013876207D+03
 SiH3 -0.29078647253D+03
 SiH4 -0.29143734995D+03
 SiO -0.36419480876D+03
+Be -0.14662340258D+02
+Cl -0.45967175706D+03
+C -0.37780672288D+02
+F -0.99620306531D+02
+H
+Li -0.74742477646D+01
+Mg -0.19966606070D+03
+Na -0.16213084518D+03
+N -0.54514566274D+02
+O -0.74973856232D+02
+P -0.34082095217D+03
+Si -0.28893303775D+03
+S -0.39765326254D+03

G09/Mixed_core/data_HF_vdz_g09

@@ -1,5 +1,5 @@
-Be -14.5723376310
-BeH -15.1494410529
+Be -14.5723382053
+BeH -15.1496023227
 C -37.6824178815
 C2H2 -76.8259233629
 C2H4 -78.0400754939
@@ -32,10 +32,10 @@ HCO -113.253525917
 HCl -460.089423421
 HF -100.019312518
 HOCl -534.872707056
-Li -7.43241987968
-Li2 -14.8698209829
-LiF -106.945122949
-LiH -7.98368349655
+Li -7.43241988378
+Li2 -14.8707389751
+LiF -106.946392012
+LiH -7.98396056191
 Mg -199.608296959
 N -54.3884142370
 N2 -108.953974619
@@ -44,9 +44,9 @@ NH -54.9594292312
 NH2 -55.5626036604
 NH3 -56.1955077685
 NO -129.253576814
-Na -161.853026642
-Na2 -323.704056379
-NaCl -621.433617551
+Na -161.853030900
+Na2 -323.704597288
+NaCl -621.434035744
 O -74.7875130746
 O2 -149.608298930
 OH -75.3898114897

G09/Mixed_core/data_HF_vtz_g09

@@ -1,6 +1,4 @@
-Be -14.5728734683
-BeH -15.1520634336
-C -37.6867080510
+BeH -15.1524026359
 C2H2 -76.8497451593
 C2H4 -78.0637981585
 C2H6 -79.2595545398
@@ -14,13 +12,10 @@ CN -92.2179193957
 CO -112.780014938
 CO2 -187.706597478
 CS -435.352385868
-Cl -459.479836512
 Cl2 -918.998334741
 ClF -558.900122361
 ClO -534.296487509
-F -99.4009352589
 F2 -198.754873468
-H -0.499809811302
 H2CO -113.911797007
 H2O -76.0567455313
 H2O2 -150.836094251
@@ -32,33 +27,25 @@ HCO -113.286702635
 HCl -460.106681304
 HF -100.057890899
 HOCl -534.918793658
-Li -7.43267885824
-Li2 -14.8715841772
-LiF -106.980120380
-LiH -7.98664775728
-Mg -199.613347406
-N -54.3973578376
+Li2 -14.8716637609
+LiF -106.980961754
+LiH -7.98683279636
 N2 -108.983253708
 N2H4 -111.223609225
 NH -54.9732793879
 NH2 -55.5806435313
 NH3 -56.2173595670
 NO -129.288918187
-Na -161.857995939
-Na2 -323.714559865
-NaCl -621.453539083
-O -74.8056444139
+Na2 -323.714736958
+NaCl -621.454444747
 O2 -149.652797894
 OH -75.4141840338
-P -340.715983797
 P2 -681.489576996
 PH2 -341.881329608
 PH3 -342.487162587
-S -397.503612308
 S2 -795.081006697
 SO -472.384509583
 SO2 -547.285618713
-Si -288.852151488
 Si2 -577.773725037
 Si2H6 -581.370850734
 SiH2_1A1 -290.030181359
@@ -66,3 +53,16 @@ SiH2_3B1 -290.021645441
 SiH3 -290.638696702
 SiH4 -291.260546456
 SiO -363.838708411
+Be -14.5728734831
+Cl -459.479836512
+C -37.6867080510
+F -99.4009352589
+H -0.499809811302
+Li -7.43267926828
+Mg -199.613347406
+Na -161.857997021
+N -54.3973578376
+O -74.8056444139
+P -340.715983797
+Si -288.852151488
+S -397.503612308

Manuscript/G2-srDFT.tex

@@ -601,7 +601,7 @@ at each quadrature grid point of
         f_{\text{HF}}^{\Bas}(\br{}) = \sum_{p,q\in\Bas} \sum_{i\in \nocca} \sum_{j\in \noccb} \V{pq}{ij} \SO{p}{} \SO{q}{} \SO{i}{} \SO{j}{}
 \end{equation}
 which scales as $\Nb^2\times N_{elec}^2 \times \Ng$ and is embarassingly parallel. Within the present formulation, the bottleneck is the four-index transformation to obtain the two-electron integrals on the MO basis which appear in \eqref{eq:fcoal}. Nevertheless, this step has in general to be performed before a correlated WFT calculations and therefore it represent a minor limitation. 
-When the four-index transformation become prohibitive, by performing successive matrix multiplications, one could rewrite the equations directly in the AO basis where it scales formally as $\order{\Ng \Nb^4}$  but where one can take advantage of the sparsity atomic-orbital-based algorithms to significantly spped up the calculations.  
+When the four-index transformation become prohibitive, by performing successive matrix multiplications, one could rewrite the equations directly in the AO basis where it scales formally as $\order{\Ng \Nb^4}$  but where one can take advantage of the sparsity atomic-orbital-based algorithms to significantly speed up the calculations.  
 
 
 To conclude this theory session, it is important to notice that the basis set correction proposed here has the folowing properties whatever the approximations made in the DFT part: i) it can be applied to any wave function models that provide an energy and density, ii) it vanishes for one-electron systems,