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added G2_CIPSI_VTZ_pbe_valence.dat G2_CIPSI_VTZ_pbe.dat

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eginer 2019-03-21 16:20:32 +01:00
parent 0f8d6f2da5
commit 33f9d9388a
3 changed files with 137 additions and 3 deletions
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67
Data/data_last/G2_CIPSI_VTZ_pbe.dat Normal file
View File

@ -0,0 +1,67 @@
Be -14.6563749688
BeH -15.2362106668
C -37.8220184616
C2H2 -77.2775733029
C2H4 -78.529823778
C2H6 -79.7672797489
CH -38.4538581321
CH2_1A1 -39.106997089
CH2_3B1 -39.1203646501
CH3 -39.8059569728
CH3Cl -499.951876747
CH4 -40.4847839841
CN -92.666806485
CO -113.266311965
CO2 -188.503887387
CS -436.063414145
Cl -460.011347469
Cl2 -920.111059507
ClF -559.79928593
ClO -535.140867149
F -99.6954883065
F2 -199.451334824
H -0.49980981
H2CO -114.445059124
H2O -76.4000367382
H2O2 -151.490694891
H2S -399.260861664
H3COH -115.663040934
H3CSH -438.53918747
HCN -93.3746885929
HCO -113.792651703
HCl -460.679206287
HF -100.41757611
HOCl -535.803125041
Li -7.4698381216
Li2 -14.9785868156
LiF -107.382269831
LiH -8.0617230592
N -54.5614197576
N2 -109.48244383
N2H4 -111.805172643
NH -55.1914922668
NH2 -55.8477001659
NH3 -56.5296881686
NO -129.835621286
Na -162.138286842
Na2 -324.304457581
NaCl -622.302151288
O -75.0343811124
O2 -150.257317358
OH -75.7023864152
P -341.123469088
P2 -682.427274159
PH2 -342.36297617
PH3 -342.999770288
S -397.974923338
S2 -796.111481128
SO -473.198790328
SO2 -548.428432697
Si -289.219332173
Si2 -578.55169489
Si2H6 -582.273479752
SiH2_1A1 -290.459489331
SiH2_3B1 -290.425945916
SiH3 -291.074534134
SiH4 -291.726298532
SiO -364.550536169

67
Data/data_last/G2_CIPSI_VTZ_pbe_valence.dat Normal file
View File

@ -0,0 +1,67 @@
Be -14.6563749688
BeH -15.2362106668
C -37.7872780496
C2H2 -77.2152936755
C2H4 -78.4680962651
C2H6 -79.7064789227
CH -38.4207306213
CH2_1A1 -39.0750045473
CH2_3B1 -39.0885275584
CH3 -39.7750795905
CH3Cl -499.612829076
CH4 -40.4545844577
CN -92.5991550272
CO -113.196786257
CO2 -188.399549895
CS -435.728556305
Cl -459.701884763
Cl2 -919.4935353
ClF -559.452095066
ClO -534.795149517
F -99.6567399836
F2 -199.374557324
H -0.49980981
H2CO -114.377643428
H2O -76.3638432216
H2O2 -151.417779381
H2S -398.960055722
H3COH -115.596379619
H3CSH -438.207819953
HCN -93.3088292446
HCO -113.724202847
HCl -460.370778866
HF -100.379540501
HOCl -535.457941712
Li -7.4698381216
Li2 -14.9785868156
LiF -107.344194702
LiH -8.0617230592
N -54.5248644749
N2 -109.413292944
N2H4 -111.737352158
NH -55.1560771819
NH2 -55.8132389927
NH3 -56.4961683915
NO -129.764079013
Na -162.111043788
Na2 -324.249731169
NaCl -621.9667008
O -74.9965361172
O2 -150.183426758
OH -75.6654828412
P -340.829885423
P2 -681.84316009
PH2 -342.071685409
PH3 -342.709658671
S -397.671891486
S2 -795.508065841
SO -472.86012026
SO2 -548.054714646
Si -288.938586244
Si2 -577.9922153
Si2H6 -581.720351355
SiH2_1A1 -290.180468017
SiH2_3B1 -290.146890808
SiH3 -290.796610012
SiH4 -291.449728423
SiO -364.233640665

6
Data/data_last/data.py
View File

@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi
filepath = 'data_HF_pbe_VDZ'
filepath = 'data_HF_pbe_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_CIPSI_VDZ_pbe.dat","w+")
file_PBE = open("G2_CIPSI_VTZ_pbe.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_CIPSI_VDZ_pbe_valence.dat","w+")
file_PBE_val = open("G2_CIPSI_VTZ_pbe_valence.dat","w+")
count=0
for e in ev:
if (count==1):