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redone the G2_CIPSI_VDZ_PBE_new.dat G2_CIPSI_VDZ_PBE_new_valence.dat

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This commit is contained in:
Emmanuel Giner 2019-03-21 22:56:26 +01:00
parent 85e276b741
commit 644a96a5ee
5 changed files with 138 additions and 138 deletions
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134
Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat
View File

@ -1,67 +1,67 @@
Be -14.6613711695
BeH -15.2440216707
C -37.8361146193
C2H2 -77.3337845276
C2H4 -78.5910416515
C2H6 -79.8344982648
CH -38.4751804915
CH2_1A1 -39.1342918521
CH2_3B1 -39.1449061165
CH3 -39.8370779798
CH3Cl -500.037850678
CH4 -40.5208787054
CN -92.7200694872
CO -113.329130159
CO2 -188.611753688
CS -436.127825436
Cl -460.06088725
Cl2 -920.216921623
ClF -559.902240503
ClO -535.232199676
F -99.7422016591
F2 -199.550099721
H -0.49980981
H2CO -114.516342609
H2O -76.4474591847
H2O2 -151.578279321
H2S -399.308392517
H3COH -115.741287917
H3CSH -438.618436197
HCN -93.4346348191
HCO -113.858884399
HCl -460.73407717
HF -100.471804859
HOCl -535.899863442
Li -7.4791371169
Li2 -14.9984290693
LiF -107.445525166
LiH -8.0739851794
N -54.5811364841
N2 -109.547028303
N2H4 -111.88249767
NH -55.2196354688
NH2 -55.8831333485
NH3 -56.5713476663
NO -129.906003972
Na -162.14822431
Na2 -324.326422743
NaCl -622.368493718
O -75.0673947822
O2 -150.334195815
OH -75.7432137126
P -341.153212569
P2 -682.502250364
PH2 -342.402592215
PH3 -343.043610188
S -398.012509338
S2 -796.195921827
SO -473.279840836
SO2 -548.556210058
Si -289.25007179
Si2 -578.619404919
Si2H6 -582.361857504
SiH2_1A1 -290.498164427
SiH2_3B1 -290.462725651
SiH3 -291.115844584
SiH4 -291.771664284
SiO -364.626649585
Be -14.6549742595
BeH -15.2301706007
C -37.8155951593
C2H2 -77.2558961476
C2H4 -78.5074618915
C2H6 -79.7416769248
CH -38.4444026015
CH2_1A1 -39.0946792021
CH2_3B1 -39.1086050465
CH3 -39.7918942398
CH3Cl -499.913100598
CH4 -40.4697997254
CN -92.6433071172
CO -113.227802859
CO2 -188.432382808
CS -436.039010576
Cl -459.98755461
Cl2 -920.051827663
ClF -559.715533523
ClO -535.070255226
F -99.6494233791
F2 -199.350704981
H -0.4992784
H2CO -114.401615419
H2O -76.3564668747
H2O2 -151.413507921
H2S -399.236081827
H3COH -115.610601427
H3CSH -438.503807147
HCN -93.3482039691
HCO -113.750744829
HCl -460.65082479
HF -100.361737329
HOCl -535.733312982
Li -7.4657053969
Li2 -14.9687475693
LiF -107.322812146
LiH -8.0519986794
N -54.5448084341
N2 -109.448406033
N2H4 -111.75516013
NH -55.1701646888
NH2 -55.8220769885
NH3 -56.5002932663
NO -129.787397292
Na -162.13260248
Na2 -324.291072943
NaCl -622.267414838
O -75.0032883222
O2 -150.191309495
OH -75.6647546826
P -341.12306577
P2 -682.415013984
PH2 -342.354097215
PH3 -342.988428008
S -397.959256488
S2 -796.063936877
SO -473.131744856
SO2 -548.304285028
Si -289.23171317
Si2 -578.569785029
Si2H6 -582.275425694
SiH2_1A1 -290.464535577
SiH2_3B1 -290.431444701
SiH3 -291.077111124
SiH4 -291.726721884
SiO -364.512145475

134
Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat
View File

@ -1,67 +1,67 @@
Be -14.6613711695
BeH -15.2440216707
C -37.7960731177
C2H2 -77.256758553
C2H4 -78.5141772406
C2H6 -79.7579307327
CH -38.4360535397
CH2_1A1 -39.0956935497
CH2_3B1 -39.1057455271
CH3 -39.7985510526
CH3Cl -499.669723896
CH4 -40.482690383
CN -92.6412946145
CO -113.250087599
CO2 -188.493333858
CS -435.767201392
Cl -459.730331712
Cl2 -919.556290977
ClF -559.532319496
ClO -534.861780465
F -99.7019767558
F2 -199.470571888
H -0.49980981
H2CO -114.43796278
H2O -76.4075460765
H2O2 -151.498174595
H2S -398.987409438
H3COH -115.663208773
H3CSH -438.259041459
HCN -93.3562249482
HCO -113.780220444
HCl -460.404405528
HF -100.43229857
HOCl -535.529715568
Li -7.4791371169
Li2 -14.9984290693
LiF -107.406240115
LiH -8.0739851794
N -54.5385521403
N2 -109.467250065
N2H4 -111.803458985
NH -55.1786180402
NH2 -55.8431238468
NH3 -56.5319229539
NO -129.82592368
Na -162.121631843
Na2 -324.273133551
NaCl -622.012414688
O -75.0256756403
O2 -150.253392493
OH -75.7026671944
P -340.838640489
P2 -681.875085913
PH2 -342.08967382
PH3 -342.731330568
S -397.689896618
S2 -795.5523455
SO -472.918124399
SO2 -548.156079983
Si -288.943925862
Si2 -578.008400017
Si2H6 -581.753563475
SiH2_1A1 -290.192996461
SiH2_3B1 -290.157513424
SiH3 -290.811196151
SiH4 -291.467649274
SiO -364.28086325
Be -14.6549742595
BeH -15.2301706007
C -37.7755536577
C2H2 -77.178870173
C2H4 -78.4305974806
C2H6 -79.6651093927
CH -38.4052756497
CH2_1A1 -39.0560808997
CH2_3B1 -39.0694444571
CH3 -39.7533673126
CH3Cl -499.544973816
CH4 -40.431611403
CN -92.5645322445
CO -113.148760299
CO2 -188.313962978
CS -435.678386532
Cl -459.656999072
Cl2 -919.391197017
ClF -559.345612516
ClO -534.699836015
F -99.6091984758
F2 -199.271177148
H -0.4992784
H2CO -114.32323559
H2O -76.3165537665
H2O2 -151.333403195
H2S -398.915098748
H3COH -115.532522283
H3CSH -438.144412409
HCN -93.2697940982
HCO -113.672080874
HCl -460.321153148
HF -100.322231039
HOCl -535.363165108
Li -7.4657053969
Li2 -14.9687475693
LiF -107.283527095
LiH -8.0519986794
N -54.5022240903
N2 -109.368627795
N2H4 -111.676121445
NH -55.1291472602
NH2 -55.7820674868
NH3 -56.4608685539
NO -129.707317
Na -162.106010013
Na2 -324.237783751
NaCl -621.911335808
O -74.9615691803
O2 -150.110506173
OH -75.6242081644
P -340.808493689
P2 -681.787849533
PH2 -342.04117882
PH3 -342.676148388
S -397.636643768
S2 -795.42036055
SO -472.770028419
SO2 -547.904154953
Si -288.925567242
Si2 -577.958780127
Si2H6 -581.667131665
SiH2_1A1 -290.159367611
SiH2_3B1 -290.126232474
SiH3 -290.772462691
SiH4 -291.422706874
SiO -364.16635914

8
Data/data_very_last/data.py
View File

@ -8,7 +8,7 @@ hf_lda = []
val_lda = []
filepath = 'G2_cc-pVDZ.dat'
filepath = 'G2_cc-pVTZ.dat'
with open(filepath, "r") as fp:
cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi
filepath = 'data_HF_HF_PBE_VDZ'
filepath = 'data_HF_PBE_new_VTZ'
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1])
val_lda.append(a[2])
file_PBE = open("G2_HF_VDZ_PBE.dat","w+")
file_PBE = open("G2_CIPSI_VTZ_PBE_new.dat","w+")
count=0
for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1
file_PBE_val = open("G2_HF_VDZ_PBE_valence.dat","w+")
file_PBE_val = open("G2_CIPSI_VTZ_PBE_new_valence.dat","w+")
count=0
for e in ev:
if (count==1):

0
Data/data_very_last/data_HF_pbe_VDZ → Data/data_very_last/data_HF_PBE_new_VDZ
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0
Data/data_very_last/data_HF_pbe_VTZ → Data/data_very_last/data_HF_PBE_new_VTZ
View File