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

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This commit is contained in:
Emmanuel Giner 2019-03-21 22:56:37 +01:00
commit 6e1c6195e4
7 changed files with 10929 additions and 5804 deletions
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Data/VDZ.pdf
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Data/VTZ.pdf
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67
Data/data_last/G2_CIPSI_VDZ_PBE.dat
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@ -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

67
Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat
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@ -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

67
Data/data_last/G2_CIPSI_VTZ_PBE.dat
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@ -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

67
Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
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@ -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

16465
srDFT_G2.nb
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