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added G2_CIPSI_VTZ_PBE_valence.dat

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This commit is contained in:
Emmanuel Giner 2019-03-17 00:15:52 +01:00
parent 8efb1e3f73
commit 3bf2c4d159
3 changed files with 126 additions and 126 deletions
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122
Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
View File

@ -1,67 +1,67 @@
Be -14.6547092345 Be -14.6547092345
BeH -15.2346989398 BeH -15.2346989398
C -37.7868299026 C -37.7857022952
C2H2 -77.2176497334 C2H2 -77.2112490328
C2H4 -78.4704727238 C2H4 -78.4642283602
C2H6 -79.7092873901 C2H6 -79.7029640654
CH -38.4204720943 CH -38.41863323
CH2_1A1 -39.0747376879 CH2_1A1 -39.0725615543
CH2_3B1 -39.089457399 CH2_3B1 -39.0868334388
CH3 -39.7759876006 CH3 -39.7729438705
CH3Cl -499.615421254 CH3Cl -499.607652002
CH4 -40.4554115428 CH4 -40.4521804701
CN -92.6013585185 CN -92.5943243902
CO -113.199977211 CO -113.191455847
CO2 -188.407644441 CO2 -188.392279476
CS -435.729526518 CS -435.723075087
Cl -459.702435342 Cl -459.69765564
Cl2 -919.495058537 Cl2 -919.485633344
ClF -559.456639237 ClF -559.444168639
ClO -534.798640642 ClO -534.788163839
F -99.6606775689 F -99.653096277
F2 -199.381693328 F2 -199.366663409
H -0.49980981 H -0.49980981
H2CO -114.381357429 H2CO -114.372353627
H2O -76.3664100105 H2O -76.3601309753
H2O2 -151.422924214 H2O2 -151.411327572
H2S -398.960499282 H2S -398.956455898
H3COH -115.600611071 H3COH -115.5914124
H3CSH -438.210883493 H3CSH -438.203917776
HCN -93.3113966598 HCN -93.3040532657
HCO -113.72808334 HCO -113.719158505
HCl -460.371314015 HCl -460.366398843
HF -100.384071251 HF -100.375863657
HOCl -535.461911149 HOCl -535.451443192
Li -7.4685922849 Li -7.4685922849
Li2 -14.9758939758 Li2 -14.9758939758
LiF -107.347338481 LiF -107.338939963
LiH -8.0602176739 LiH -8.0602176739
N -54.5251166857 N -54.5231662807
N2 -109.416105397 N2 -109.407823187
N2H4 -111.741154303 N2H4 -111.732470415
NH -55.1572789335 NH -55.1537826255
NH2 -55.8146080313 NH2 -55.8104923819
NH3 -56.4977073847 NH3 -56.4931228267
NO -129.76819016 NO -129.75826964
Na -162.102040155 Na -162.094728797
Na2 -324.23178911 Na2 -324.216964316
NaCl -621.958741337 NaCl -621.946224694
O -74.99881531 O -74.9937650646
O2 -150.189340168 O2 -150.177546452
OH -75.6678986024 OH -75.6621433345
P -340.831235037 P -340.827844531
P2 -681.844525759 P2 -681.837877441
PH2 -342.072461619 PH2 -342.069194177
PH3 -342.710226543 PH3 -342.706988075
S -397.672641552 S -397.668655116
S2 -795.510293462 S2 -795.501769677
SO -472.864472491 SO -472.854080194
SO2 -548.063415649 SO2 -548.047029878
Si -288.939329878 Si -288.937074358
Si2 -577.993988819 Si2 -577.989065785
Si2H6 -581.722972085 Si2H6 -581.717846168
SiH2_1A1 -290.18060986 SiH2_1A1 -290.17846286
SiH2_3B1 -290.148029821 SiH2_3B1 -290.145628665
SiH3 -290.797507131 SiH3 -290.795013719
SiH4 -291.450402612 SiH4 -291.447837181
SiO -364.237306659 SiO -364.228695976

8
Data/data_last/data.py
View File

@ -8,7 +8,7 @@ hf_lda = []
val_lda = [] val_lda = []
filepath = 'G2_cc-pVDZ.dat' filepath = 'G2_cc-pVTZ.dat'
with open(filepath, "r") as fp: with open(filepath, "r") as fp:
cipsi = [] cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi #print cipsi
filepath = 'data_HF_PBE_VDZ' filepath = 'data_HF_PBE_VTZ'
with open(filepath, "r") as fp2: with open(filepath, "r") as fp2:
for line in fp2: for line in fp2:
a=line.split() a=line.split()
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1]) hf_lda.append(a[1])
val_lda.append(a[2]) val_lda.append(a[2])
file_PBE = open("G2_CIPSI_VDZ_PBE.dat","w+") file_PBE = open("G2_CIPSI_VTZ_PBE.dat","w+")
count=0 count=0
for e in ev: for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1 count += 1
file_PBE_val = open("G2_CIPSI_VDZ_PBE_valence.dat","w+") file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+")
count=0 count=0
for e in ev: for e in ev:
if (count==1): if (count==1):

122
Data/data_last/data_HF_PBE_VTZ
View File

@ -1,67 +1,67 @@
Be -0.0309013145 -0.0309013145 Be -0.0309013145 -0.0309013145
BeH -0.0316145298 -0.0316145298 BeH -0.0316145298 -0.0316145298
C -0.0388318069 -0.0058093026 C -0.0388318069 -0.0046816952
C2H2 -0.0841433373 -0.0288145534 C2H2 -0.0841433373 -0.0224138528
C2H4 -0.0853005505 -0.0303930538 C2H4 -0.0853005505 -0.0241486902
C2H6 -0.0868997115 -0.0329843501 C2H6 -0.0868997115 -0.0266610254
CH -0.0402553268 -0.0094436443 CH -0.0402553268 -0.0076047800
CH2_1A1 -0.0416215816 -0.0121960779 CH2_1A1 -0.0416215816 -0.0100199443
CH2_3B1 -0.0400487383 -0.0112288690 CH2_3B1 -0.0400487383 -0.0086049088
CH3 -0.0420020051 -0.0144710206 CH3 -0.0420020051 -0.0114272905
CH3Cl -0.3698850729 -0.0497522536 CH3Cl -0.3698850729 -0.0419830016
CH4 -0.0435011721 -0.0167776028 CH4 -0.0435011721 -0.0135465301
CN -0.0914796470 -0.0314282185 CN -0.0914796470 -0.0243940902
CO -0.1038539029 -0.0433064613 CO -0.1038539029 -0.0347850972
CO2 -0.1669683487 -0.0784895606 CO2 -0.1669683487 -0.0631245956
CS -0.3514493393 -0.0347198279 CS -0.3514493393 -0.0282683974
Cl -0.3237107885 -0.0298858717 Cl -0.3237107885 -0.0251061700
Cl2 -0.6522350554 -0.0658393670 Cl2 -0.6522350554 -0.0564141738
ClF -0.3994321930 -0.0754836273 ClF -0.3994321930 -0.0630130291
ClO -0.3867460827 -0.0624324718 ClO -0.3867460827 -0.0519556694
F -0.0713938032 -0.0401959589 F -0.0713938032 -0.0326146670
F2 -0.1460663779 -0.0841128482 F2 -0.1460663779 -0.0690829288
H -0.0000000000 -0.0000000000 H -0.0000000000 -0.0000000000
H2CO -0.1044833782 -0.0464142887 H2CO -0.1044833782 -0.0374104866
H2O -0.0636792211 -0.0337671305 H2O -0.0636792211 -0.0274880953
H2O2 -0.1255397322 -0.0643254235 H2O2 -0.1255397322 -0.0527287816
H2S -0.3095110467 -0.0239962921 H2S -0.3095110467 -0.0199529075
H3COH -0.1066215516 -0.0494837706 H3COH -0.1066215516 -0.0402851003
H3CSH -0.3541904541 -0.0414305831 H3CSH -0.3541904541 -0.0344648662
HCN -0.0928207149 -0.0348039198 HCN -0.0928207149 -0.0274605257
HCO -0.1034237474 -0.0443018901 HCO -0.1034237474 -0.0353770549
HCl -0.3257738564 -0.0330445149 HCl -0.3257738564 -0.0281293426
HF -0.0752834856 -0.0453414914 HF -0.0752834856 -0.0371338967
HOCl -0.3894116470 -0.0656637295 HOCl -0.3894116470 -0.0551957717
Li -0.0225237049 -0.0225237049 Li -0.0225237049 -0.0225237049
Li2 -0.0448198458 -0.0448198458 Li2 -0.0448198458 -0.0448198458
LiF -0.0985037289 -0.0686593706 LiF -0.0985037289 -0.0602608535
LiH -0.0235029139 -0.0235029139 LiH -0.0235029139 -0.0235029139
N -0.0445627146 -0.0104296557 N -0.0445627146 -0.0084792507
N2 -0.1011462516 -0.0407087568 N2 -0.1011462516 -0.0324265470
N2H4 -0.1053731046 -0.0466299131 N2H4 -0.1053731046 -0.0379460253
NH -0.0478115931 -0.0162306735 NH -0.0478115931 -0.0127343655
NH2 -0.0506238211 -0.0205113613 NH2 -0.0506238211 -0.0163957119
NH3 -0.0527749537 -0.0239861847 NH3 -0.0527749537 -0.0194016267
NO -0.1109873352 -0.0496761305 NO -0.1109873352 -0.0397556097
Na -0.2536086727 -0.2322098149 Na -0.2536086727 -0.2248984566
Na2 -0.5055206591 -0.4626627797 Na2 -0.5055206591 -0.4478379861
NaCl -0.5811598636 -0.2674783267 NaCl -0.5811598636 -0.2549616839
O -0.0573115436 -0.0247399600 O -0.0573115436 -0.0196897146
O2 -0.1205776161 -0.0586978077 O2 -0.1205776161 -0.0469040922
OH -0.0608209062 -0.0297629324 OH -0.0608209062 -0.0240076645
P -0.2877659514 -0.0094359270 P -0.2877659514 -0.0060454212
P2 -0.5850301932 -0.0310107188 P2 -0.5850301932 -0.0243624012
PH2 -0.2909868780 -0.0146753790 PH2 -0.2909868780 -0.0114079368
PH3 -0.2918527102 -0.0166357731 PH3 -0.2918527102 -0.0133973054
S -0.3061745192 -0.0185087225 S -0.3061745192 -0.0145222859
S2 -0.6188515627 -0.0465024715 S2 -0.6188515627 -0.0379786866
SO -0.3701804163 -0.0532459114 SO -0.3701804163 -0.0428536136
SO2 -0.4367558167 -0.0908922895 SO2 -0.4367558167 -0.0745065179
Si -0.2716784652 -0.0054618884 Si -0.2716784652 -0.0032063675
Si2 -0.5457046182 -0.0155506589 Si2 -0.5457046182 -0.0106276252
Si2H6 -0.5493713365 -0.0254708747 Si2H6 -0.5493713365 -0.0203449579
SiH2_1A1 -0.2736718366 -0.0089820201 SiH2_1A1 -0.2736718366 -0.0068350197
SiH2_3B1 -0.2728468508 -0.0083782513 SiH2_3B1 -0.2728468508 -0.0059770954
SiH3 -0.2738183016 -0.0104917213 SiH3 -0.2738183016 -0.0079983090
SiH4 -0.2742005187 -0.0122163017 SiH4 -0.2742005187 -0.0096508705
SiO -0.3369993833 -0.0409579691 SiO -0.3369993833 -0.0323472862