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added data_ec_v5z

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eginer 2019-04-11 17:59:11 +02:00
parent 3480f375d8
commit a40f526671
2 changed files with 70 additions and 0 deletions
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2
Big_data/Large_core/extrap/produce_data_DFT.py
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@ -57,11 +57,13 @@ def extrapecor(EX,EY,X,Y):
file_output_extrap = open("data_extrap_CC_Q5","w+") file_output_extrap = open("data_extrap_CC_Q5","w+")
file_output_extrap_e_cor = open("data_extrap_e_cor_CC_Q5","w+") file_output_extrap_e_cor = open("data_extrap_e_cor_CC_Q5","w+")
file_output_e_cor_5 = open("data_ec_v5z","w+")
icount = 0 icount = 0
for e in CC4: for e in CC4:
Ecor4.append(CC4[icount] - HF4[icount]) Ecor4.append(CC4[icount] - HF4[icount])
Ecor5.append(CC5[icount] - HF5[icount]) Ecor5.append(CC5[icount] - HF5[icount])
ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4) ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4)
file_output_e_cor_5.write(system[icount]+' '+str(CC5[icount] - HF5[icount]) +'\n')
print Ecor4[icount], Ecor5[icount], ecor print Ecor4[icount], Ecor5[icount], ecor
file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n') file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n')

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Big_data/Large_core/v5z/data_ec_v5z Normal file
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@ -0,0 +1,68 @@
Be -0.0460654585
BeH -0.0454473471
C -0.0994973721
C2H2 -0.3598009343
C2H4 -0.3980339372
C2H6 -0.4396458439
CH -0.1416941321
CH2_1A1 -0.1796594313
CH2_3B1 -0.1548931292
CH3 -0.1994260998
CH3Cl -0.458633128
CH4 -0.2377439198
CN -0.3737012434
CO -0.40793917
CO2 -0.67884809
CS -0.367927951
Cl -0.216094591
Cl2 -0.482940207
ClF -0.539688117
ClO -0.489117346
F -0.2493949486
F2 -0.605034698
H 0.0
H2CO -0.457117915
H2O -0.3023681382
H2O2 -0.573236839
H2S -0.242716203
H3COH -0.500099914
H3CSH -0.445484321
HCN -0.3934255752
HCO -0.431047198
HCl -0.257849529
HF -0.314861851
HOCl -0.52862138
Li 0.0
Li2 -0.0320023696
LiF -0.319110472
LiH -0.03703358616
Mg -0.033985059
N -0.1269406232
N2 -0.42165593
N2H4 -0.512424451
NH -0.1808380058
NH2 -0.2297451911
NH3 -0.275228037
NO -0.466222185
Na 0.0
Na2 -0.027464712
NaCl -0.255828376
O -0.18776321
O2 -0.521513993
OH -0.2471429396
P -0.111317145
P2 -0.341809988
PH2 -0.187162951
PH3 -0.219224607
S -0.164126214
S2 -0.412163598
SO -0.466595227
SO2 -0.755448476
Si -0.084440165
Si2 -0.217024775
Si2H6 -0.344396483
SiH2_1A1 -0.148025153
SiH2_3B1 -0.12390092
SiH3 -0.156317497
SiH4 -0.18688981
SiO -0.387345915