added data_ec_v5z

Big_data/Large_core/extrap/produce_data_DFT.py

@@ -57,11 +57,13 @@ def extrapecor(EX,EY,X,Y):
 
 file_output_extrap  = open("data_extrap_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
 for e in CC4:
  Ecor4.append(CC4[icount] - HF4[icount])
  Ecor5.append(CC5[icount] - HF5[icount])
  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
 
  file_output_extrap.write(system[icount]+'  '+str(HF5[icount] + ecor ) +'\n')

Big_data/Large_core/v5z/data_ec_v5z

@@ -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