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added data_extrap_CC_Q5

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eginer 2019-04-05 16:55:56 +02:00
parent 4a514a24c4
commit 05cf5519c6
6 changed files with 407 additions and 0 deletions
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68
Big_data/Mixed_core/extrap/data_CC_v5z Normal file
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Be -14.646291827
BeH -15.228879596
C -37.788139553
C2H2 -77.215687228
C2H4 -78.468441934
C2H6 -79.705755121
CH -38.421203545
CH2_1A1 -39.074863007
CH2_3B1 -39.089996283
CH3 -39.775742563
CH3Cl -499.61476162
CH4 -40.454500878
CN -92.599097277
CO -113.19818728
CO2 -188.40308802
CS -435.72924644
Cl -459.69987351
Cl2 -919.49226732
ClF -559.45802101
ClO -534.79983994
F -99.66056543
F2 -199.38067475
H -0.499994535159
H2CO -114.38012741
H2O -76.369004983
H2O2 -151.42495641
H2S -398.96215392
H3COH -115.60107851
H3CSH -438.21142959
HCN -93.309295885
HCO -113.72870511
HCl -460.37011095
HF -100.38516639
HOCl -535.46148098
Li -7.4599075343
Li2 -14.960032036
LiF -107.34273165
LiH -8.053550558
Mg -199.64859005
N -54.527791813
N2 -109.41419115
N2H4 -111.74783323
NH -55.158830899
NH2 -55.816200805
NH3 -56.499355856
NO -129.76693035
Na -161.95899378
Na2 -323.95361179
NaCl -621.81958143
O -74.999993617
O2 -150.18868819
OH -75.669540217
P -340.82999252
P2 -681.84107137
PH2 -342.07402057
PH3 -342.71316297
S -397.67123347
S2 -795.50405018
SO -472.86821801
SO2 -548.07700413
Si -288.93887653
Si2 -577.99696723
Si2H6 -581.72839189
SiH2_1A1 -290.18294101
SiH2_3B1 -290.15048271
SiH3 -290.80125346
SiH4 -291.45487809
SiO -364.24145312

68
Big_data/Mixed_core/extrap/data_CC_vqz Normal file
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@ -0,0 +1,68 @@
Be -14.640082993
BeH -15.22117405
C -37.786447705
C2H2 -77.209206009
C2H4 -78.461619409
C2H6 -79.698640985
CH -38.418706669
CH2_1A1 -39.071754359
CH2_3B1 -39.087257474
CH3 -39.772407249
CH3Cl -499.60292293
CH4 -40.450848876
CN -92.591638542
CO -113.18790475
CO2 -188.38456325
CS -435.71976695
Cl -459.69324757
Cl2 -919.47564418
ClF -559.43785629
ClO -534.78272671
F -99.650199433
F2 -199.35854395
H -0.499945568583
H2CO -114.36884198
H2O -76.359763143
H2O2 -151.40815198
H2S -398.95549506
H3COH -115.58880806
H3CSH -438.2009784
HCN -93.301254992
HCO -113.71787862
HCl -460.36210782
HF -100.37316856
HOCl -535.44450122
Li -7.4498272713
Li2 -14.940903058
LiF -107.31982189
LiH -8.0425827663
Mg -199.67976443
N -54.524683358
N2 -109.40438477
N2H4 -111.73585974
NH -55.154450368
NH2 -55.810717987
NH3 -56.492989182
NO -129.7545184
Na -161.87085496
Na2 -323.7807298
NaCl -621.72064831
O -74.993456741
O2 -150.17356212
OH -75.661553971
P -340.82784835
P2 -681.83204008
PH2 -342.06968958
PH3 -342.70793893
S -397.66701064
S2 -795.49120287
SO -472.85245443
SO2 -548.04663959
Si -288.9375489
Si2 -577.99220369
Si2H6 -581.72021928
SiH2_1A1 -290.17997596
SiH2_3B1 -290.14781856
SiH3 -290.79780777
SiH4 -291.45070837
SiO -364.22905944

68
Big_data/Mixed_core/extrap/data_HF_v5z Normal file
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@ -0,0 +1,68 @@
Be -14.5730109355
BeH -15.1532047629
C -37.6886421809
C2H2 -76.8558862937
C2H4 -78.0704079968
C2H6 -79.2661092771
CH -38.2795094129
CH2_1A1 -38.8952035757
CH2_3B1 -38.9351031538
CH3 -39.5763164632
CH3Cl -499.156128492
CH4 -40.2167569582
CN -92.2253960336
CO -112.790248110
CO2 -187.724239930
CS -435.361318489
Cl -459.483778919
Cl2 -919.009327113
ClF -558.918332893
ClO -534.310722594
F -99.4111704814
F2 -198.775640052
H -0.499994535159
H2CO -113.923009495
H2O -76.0666368448
H2O2 -150.851719571
H2S -398.719437717
H3COH -115.100978596
H3CSH -437.765945269
HCN -92.9158703098
HCO -113.297657912
HCl -460.112261421
HF -100.070304539
HOCl -534.932859600
Li -7.43272230705
Li2 -14.8717973884
LiF -106.993025028
LiH -7.98732747344
Mg -199.614604991
N -54.4008511898
N2 -108.992535220
N2H4 -111.235408779
NH -54.9779928932
NH2 -55.5864556139
NH3 -56.2241278190
NO -129.300708165
Na -161.858638846
Na2 -323.715960048
NaCl -621.459585494
O -74.8122304070
O2 -149.667174197
OH -75.4223972774
P -340.718675375
P2 -681.499261382
PH2 -341.886857619
PH3 -342.493938363
S -397.507107256
S2 -795.091886582
SO -472.401622783
SO2 -547.321555654
Si -288.854436365
Si2 -577.779942455
Si2H6 -581.383995407
SiH2_1A1 -290.034915857
SiH2_3B1 -290.026581790
SiH3 -290.644935963
SiH4 -291.267988280
SiO -363.854107205

68
Big_data/Mixed_core/extrap/data_HF_vqz Normal file
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@ -0,0 +1,68 @@
Be -14.57296812720507
BeH -15.15305869213004
C -37.68829840131491
C2H2 -76.85476976139270
C2H4 -78.06907427868512
C2H6 -79.26477693512471
CH -38.27894608464611
CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025
CH3 -39.57558681782810
CH3Cl -499.1543280993102
CH4 -40.21601918888557
CN -92.22419264435091
CO -112.7884861931737
CO2 -187.7209954933071
CS -435.3591694297441
Cl -459.4832372539939
Cl2 -919.0068104548476
ClF -558.9142126874182
ClO -534.3072978482496
F -99.40895185199540
F2 -198.7711408659515
H -0.4999455685829877
H2CO -113.9207980948414
H2O -76.06438613129674
H2O2 -150.8483909003512
H2S -398.7177323757796
H3COH -115.0983986400604
H3CSH -437.7636027344979
HCN -92.91456547575764
HCO -113.2955410939483
HCl -460.1110660575816
HF -100.0675593182348
HOCl -534.9296674725636
Li -7.432695138248977
Li2 -14.87172889231322
LiF -106.9906625964101
LiH -7.987180957039606
Mg -199.6142329065163
N -54.40017589867441
N2 -108.9908579848596
N2H4 -111.2328360929977
NH -54.97700699893048
NH2 -55.58516596028572
NH3 -56.22253619689485
NO -129.2984052333838
Na -161.8586764451329
Na2 -323.7159444905621
NaCl -621.4584958946538
O -74.81084355524594
O2 -149.6642168454166
OH -75.42060366285608
P -340.7183347139956
P2 -681.4969440916274
PH2 -341.8855049084376
PH3 -342.4920950130430
S -397.5066307289665
S2 -795.0890819100345
SO -472.3970417430064
SO2 -547.3104871767462
Si -288.8541070765065
Si2 -577.7785895475525
Si2H6 -581.3805126036702
SiH2_1A1 -290.0337555547579
SiH2_3B1 -290.0255204365699
SiH3 -290.6433817048963
SiH4 -291.2659988107308
SiO -363.8503079460282

68
Big_data/Mixed_core/extrap/data_extrap_CC_Q5 Normal file
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@ -0,0 +1,68 @@
Be -14.6527610999
BeH -15.2368108487
C -37.7895539199
C2H2 -77.2213157517
C2H4 -78.4742006822
C2H6 -79.7118212656
CH -38.4232321853
CH2_1A1 -39.0773684579
CH2_3B1 -39.0922238723
CH3 -39.7784763793
CH3Cl -499.625293604
CH4 -40.4575584336
CN -92.6056602627
CO -113.20712694
CO2 -188.419119845
CS -435.736937384
Cl -459.706257012
Cl2 -919.507067563
ClF -559.474854599
ClO -534.814201628
F -99.6691134878
F2 -199.399173493
H -0.499994535159
H2CO -114.389647704
H2O -76.3763399354
H2O2 -151.439094912
H2S -398.967351054
H3COH -115.611245586
H3CSH -438.219937032
HCN -93.3163632255
HCO -113.737843126
HCl -460.377253525
HF -100.394874046
HOCl -535.475946693
Li -7.47045504297
Li2 -14.9800299187
LiF -107.364289503
LiH -8.06490402717
Mg -199.61549212
N -54.5303446407
N2 -109.422720089
N2H4 -111.757696369
NH -55.1623924851
NH2 -55.8206001906
NH3 -56.5043657465
NO -129.777536533
Na -162.051506744
Na2 -324.13497985
NaCl -621.922236927
O -75.0053969211
O2 -150.20145537
OH -75.6760374041
P -340.831884726
P2 -681.848115566
PH2 -342.077145322
PH3 -342.716709923
S -397.675164017
S2 -795.514586718
SO -472.879950511
SO2 -548.097249179
Si -288.93992397
Si2 -578.000545599
Si2H6 -581.733312343
SiH2_1A1 -290.184834516
SiH2_3B1 -290.152164333
SiH3 -290.803237913
SiH4 -291.457165566
SiO -364.250470217

67
Big_data/Mixed_core/extrap/produce_data_DFT.py Executable file
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@ -0,0 +1,67 @@
#!/usr/bin/env python2
import sys
basis5 = "v5z"
basis4 = "vqz"
fileCC5 = "data_CC_"+basis5
fileCC4 = "data_CC_"+basis4
fileHF5 = "data_HF_"+basis5
fileHF4 = "data_HF_"+basis4
CC5 = []
CC4 = []
HF5 = []
HF4 = []
Ecor4 = []
Ecor5 = []
system = []
with open(fileCC4, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
CC4.append(float(b))
with open(fileCC5, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
CC5.append(float(b))
with open(fileHF4, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
HF4.append(float(b))
with open(fileHF5, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
HF5.append(float(b))
def extrapecor(EX,EY,X,Y):
denom = (X**3 - Y**3)
num = (EX*X**3 - EY*Y**3)
return num/denom
file_output_extrap = open("data_extrap_CC_Q5","w+")
icount = 0
for e in CC4:
Ecor4.append(CC4[icount] - HF4[icount])
Ecor5.append(CC5[icount] - HF5[icount])
ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4)
print Ecor4[icount], Ecor5[icount], ecor
file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n')
icount += 1