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added v5z

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eginer 2019-04-10 10:34:20 +02:00
parent dfec2ba4ce
commit f3751fbe8c
4 changed files with 254 additions and 0 deletions
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68
Big_data/Large_core/v5z/data_CC_v5z Normal file
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@ -0,0 +1,68 @@
Be -14.619076394
BeH -15.19865211
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 -7.43272230705
Li2 -14.903799758
LiF -107.3121355
LiH -8.0243610596
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 -161.858638846
Na2 -323.74342476
NaCl -621.71541387
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/Large_core/v5z/data_CC_v5z_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14619076394D+02
BeH -0.15198652110D+02
C -0.37788139553D+02
C2H2 -0.77215687228D+02
C2H4 -0.78468441934D+02
C2H6 -0.79705755121D+02
CH -0.38421203545D+02
CH2_1A1 -0.39074863007D+02
CH2_3B1 -0.39089996283D+02
CH3 -0.39775742563D+02
CH3Cl -0.49961476162D+03
CH4 -0.40454500878D+02
CN -0.92599097277D+02
CO -0.11319818728D+03
CO2 -0.18840308802D+03
CS -0.43572924644D+03
Cl -0.45969987351D+03
Cl2 -0.91949226732D+03
ClF -0.55945802101D+03
ClO -0.53479983994D+03
F -0.99660565430D+02
F2 -0.19938067475D+03
H -0.499994535159
H2CO -0.11438012741D+03
H2O -0.76369004983D+02
H2O2 -0.15142495641D+03
H2S -0.39896215392D+03
H3COH -0.11560107851D+03
H3CSH -0.43821142959D+03
HCN -0.93309295885D+02
HCO -0.11372870511D+03
HCl -0.46037011095D+03
HF -0.10038516639D+03
HOCl -0.53546148098D+03
Li -7.43272230705
Li2 -0.14903799758D+02
LiF -0.10731213550D+03
LiH -0.80243610596D+01
Mg -0.19964859005D+03
N -0.54527791813D+02
N2 -0.10941419115D+03
N2H4 -0.11174783323D+03
NH -0.55158830899D+02
NH2 -0.55816200805D+02
NH3 -0.56499355856D+02
NO -0.12976693035D+03
Na -161.858638846
Na2 -0.32374342476D+03
NaCl -0.62171541387D+03
O -0.74999993617D+02
O2 -0.15018868819D+03
OH -0.75669540217D+02
P -0.34082999252D+03
P2 -0.68184107137D+03
PH2 -0.34207402057D+03
PH3 -0.34271316297D+03
S -0.39767123347D+03
S2 -0.79550405018D+03
SO -0.47286821801D+03
SO2 -0.54807700413D+03
Si -0.28893887653D+03
Si2 -0.57799696723D+03
Si2H6 -0.58172839189D+03
SiH2_1A1 -0.29018294101D+03
SiH2_3B1 -0.29015048271D+03
SiH3 -0.29080125346D+03
SiH4 -0.29145487809D+03
SiO -0.36424145312D+03

68
Big_data/Large_core/v5z/data_HF_v5z_g09 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

50
Big_data/Large_core/v5z/produce_data_DFT.py Executable file
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@ -0,0 +1,50 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
#fileLDA = "data_LDA_"+basis
#filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
#with open(fileLDA, "r") as fp:
# for line in fp:
# a=line.split()
# LDA_ful.append(float(a[1]))
# LDA_val.append(float(a[2]))
#with open(filePBE, "r") as fp:
# for line in fp:
# a=line.split()
# PBE_ful.append(float(a[1]))
# PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
#file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
#file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
#file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
#file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
#file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
#file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
#file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
#file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1