Merge branch 'master' of https://github.com/pfloos/srDFT_G2

Data/data_last/G2_CIPSI_VDZ_PBE.dat

@@ -1,67 +0,0 @@
-Be  -14.6525934869
-BeH  -15.2280885885
-C  -37.8115711393
-C2H2  -77.2453651101
-C2H4  -78.4964272714
-C2H6  -79.7303607719
-CH  -38.4391925064
-CH2_1A1  -39.0885688023
-CH2_3B1  -39.1039818471
-CH3  -39.7861220025
-CH3Cl  -499.889445366
-CH4  -40.4631845902
-CN  -92.6317159564
-CO  -113.215605602
-CO2  -188.414102463
-CS  -436.016730882
-Cl  -459.970019263
-Cl2  -920.015615574
-ClF  -559.688983676
-ClO  -535.045389793
-F  -99.6420744598
-F2  -199.334103074
-H  -0.4992784
-H2CO  -114.388691636
-H2O  -76.3483672952
-H2O2  -151.398132836
-H2S  -399.218235461
-H3COH  -115.597284513
-H3CSH  -438.481187642
-HCN  -93.336430558
-HCO  -113.738644586
-HCl  -460.632433214
-HF  -100.353131806
-HOCl  -535.70754441
-Li  -7.4644822742
-Li2  -14.9657649998
-LiF  -107.313192739
-LiH  -8.0500893996
-N  -54.5407047121
-N2  -109.435444385
-N2H4  -111.741694052
-NH  -55.1646850534
-NH2  -55.8154688926
-NH3  -56.4928570394
-NO  -129.77422506
-Na  -162.118111549
-Na2  -324.261835126
-NaCl  -622.235185226
-O  -74.9975227743
-O2  -150.178213573
-OH  -75.6576590563
-P  -341.107757102
-P2  -682.381844296
-PH2  -342.337356423
-PH3  -342.970940803
-S  -397.943062719
-S2  -796.030887759
-SO  -473.108433586
-SO2  -548.27283586
-Si  -289.216363721
-Si2  -578.539048878
-Si2H6  -582.242992751
-SiH2_1A1  -290.447730582
-SiH2_3B1  -290.415934707
-SiH3  -291.060735371
-SiH4  -291.709500264
-SiO  -364.488829039

Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat

@@ -1,67 +0,0 @@
-Be  -14.6525934869
-BeH  -15.2280885885
-C  -37.7721441607
-C2H2  -77.1685644112
-C2H4  -78.4198948025
-C2H6  -79.6541916955
-CH  -38.4004658932
-CH2_1A1  -39.0502605065
-CH2_3B1  -39.0651973251
-CH3  -39.7478246677
-CH3Cl  -499.533545812
-CH4  -40.4251655563
-CN  -92.5527043966
-CO  -113.136172694
-CO2  -188.294621736
-CS  -435.668665676
-Cl  -459.65156158
-Cl2  -919.379148215
-ClF  -559.330116491
-ClO  -534.686474858
-F  -99.601087381
-F2  -199.252564278
-H  -0.4992784
-H2CO  -114.309827262
-H2O  -76.3078040623
-H2O2  -151.316736015
-H2S  -398.909530684
-H3COH  -115.518747517
-H3CSH  -438.134267169
-HCN  -93.2578922602
-HCO  -113.659504008
-HCl  -460.314812051
-HF  -100.312596604
-HOCl  -535.348814401
-Li  -7.4644822742
-Li2  -14.9657649998
-LiF  -107.272764884
-LiH  -8.0500893996
-N  -54.4986466632
-N2  -109.355217359
-N2H4  -111.662248129
-NH  -55.1237971238
-NH2  -55.7753567176
-NH3  -56.4532067718
-NO  -129.693320568
-Na  -162.090168414
-Na2  -324.20583442
-NaCl  -621.889758947
-O  -74.9556404776
-O2  -150.096245317
-OH  -75.6166377093
-P  -340.80577349
-P2  -681.779764128
-PH2  -342.037011935
-PH3  -342.671243383
-S  -397.632766135
-S2  -795.411797912
-SO  -472.758321295
-SO2  -547.883560823
-Si  -288.92319477
-Si2  -577.953909389
-Si2H6  -581.660794869
-SiH2_1A1  -290.155628164
-SiH2_3B1  -290.123753863
-SiH3  -290.769139726
-SiH4  -291.418537313
-SiO  -364.155301338

Data/data_last/G2_CIPSI_VTZ_PBE.dat

@@ -1,67 +0,0 @@
-Be  -14.6547092345
-BeH  -15.2346989398
-C  -37.8198524069
-C2H2  -77.2729785173
-C2H4  -78.5253802205
-C2H6  -79.7632027515
-CH  -38.4512837768
-CH2_1A1  -39.1041631916
-CH2_3B1  -39.1182772683
-CH3  -39.8035185851
-CH3Cl  -499.935554073
-CH4  -40.4821351121
-CN  -92.661409947
-CO  -113.260524653
-CO2  -188.496123229
-CS  -436.046256029
-Cl  -459.996260259
-Cl2  -920.081454225
-ClF  -559.780587803
-ClO  -535.122954253
-F  -99.6918754132
-F2  -199.443646858
-H  -0.49980981
-H2CO  -114.439426518
-H2O  -76.3963221011
-H2O2  -151.484138522
-H2S  -399.246014037
-H3COH  -115.657748852
-H3CSH  -438.523643364
-HCN  -93.3694134549
-HCO  -113.787205197
-HCl  -460.664043356
-HF  -100.414013246
-HOCl  -535.785659067
-Li  -7.4685922849
-Li2  -14.9758939758
-LiF  -107.377182839
-LiH  -8.0602176739
-N  -54.5592497446
-N2  -109.476542892
-N2H4  -111.799897495
-NH  -55.1888598531
-NH2  -55.8447204911
-NH3  -56.5264961537
-NO  -129.829501365
-Na  -162.123439013
-Na2  -324.274646989
-NaCl  -622.272422874
-O  -75.0313868936
-O2  -150.251219976
-OH  -75.6989565762
-P  -341.109565061
-P2  -682.398545233
-PH2  -342.348773118
-PH3  -342.98544348
-S  -397.960307349
-S2  -796.082642553
-SO  -473.181406996
-SO2  -548.409279177
-Si  -289.205546455
-Si2  -578.524142778
-Si2H6  -582.246872547
-SiH2_1A1  -290.445299677
-SiH2_3B1  -290.412498421
-SiH3  -291.060833712
-SiH4  -291.712386829
-SiO  -364.533348073

Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat

@@ -1,67 +0,0 @@
-Be  -14.6547092345
-BeH  -15.2346989398
-C  -37.7857022952
-C2H2  -77.2112490328
-C2H4  -78.4642283602
-C2H6  -79.7029640654
-CH  -38.41863323
-CH2_1A1  -39.0725615543
-CH2_3B1  -39.0868334388
-CH3  -39.7729438705
-CH3Cl  -499.607652002
-CH4  -40.4521804701
-CN  -92.5943243902
-CO  -113.191455847
-CO2  -188.392279476
-CS  -435.723075087
-Cl  -459.69765564
-Cl2  -919.485633344
-ClF  -559.444168639
-ClO  -534.788163839
-F  -99.653096277
-F2  -199.366663409
-H  -0.49980981
-H2CO  -114.372353627
-H2O  -76.3601309753
-H2O2  -151.411327572
-H2S  -398.956455898
-H3COH  -115.5914124
-H3CSH  -438.203917776
-HCN  -93.3040532657
-HCO  -113.719158505
-HCl  -460.366398843
-HF  -100.375863657
-HOCl  -535.451443192
-Li  -7.4685922849
-Li2  -14.9758939758
-LiF  -107.338939963
-LiH  -8.0602176739
-N  -54.5231662807
-N2  -109.407823187
-N2H4  -111.732470415
-NH  -55.1537826255
-NH2  -55.8104923819
-NH3  -56.4931228267
-NO  -129.75826964
-Na  -162.094728797
-Na2  -324.216964316
-NaCl  -621.946224694
-O  -74.9937650646
-O2  -150.177546452
-OH  -75.6621433345
-P  -340.827844531
-P2  -681.837877441
-PH2  -342.069194177
-PH3  -342.706988075
-S  -397.668655116
-S2  -795.501769677
-SO  -472.854080194
-SO2  -548.047029878
-Si  -288.937074358
-Si2  -577.989065785
-Si2H6  -581.717846168
-SiH2_1A1  -290.17846286
-SiH2_3B1  -290.145628665
-SiH3  -290.795013719
-SiH4  -291.447837181
-SiO  -364.228695976