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redone the G2_CIPSI_VDZ_PBE_new.dat G2_CIPSI_VDZ_PBE_new_valence.dat

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This commit is contained in:
Emmanuel Giner 2019-03-21 22:56:26 +01:00
parent 85e276b741
commit 644a96a5ee
5 changed files with 138 additions and 138 deletions
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134
Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat
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@ -1,67 +1,67 @@
Be -14.6613711695 Be -14.6549742595
BeH -15.2440216707 BeH -15.2301706007
C -37.8361146193 C -37.8155951593
C2H2 -77.3337845276 C2H2 -77.2558961476
C2H4 -78.5910416515 C2H4 -78.5074618915
C2H6 -79.8344982648 C2H6 -79.7416769248
CH -38.4751804915 CH -38.4444026015
CH2_1A1 -39.1342918521 CH2_1A1 -39.0946792021
CH2_3B1 -39.1449061165 CH2_3B1 -39.1086050465
CH3 -39.8370779798 CH3 -39.7918942398
CH3Cl -500.037850678 CH3Cl -499.913100598
CH4 -40.5208787054 CH4 -40.4697997254
CN -92.7200694872 CN -92.6433071172
CO -113.329130159 CO -113.227802859
CO2 -188.611753688 CO2 -188.432382808
CS -436.127825436 CS -436.039010576
Cl -460.06088725 Cl -459.98755461
Cl2 -920.216921623 Cl2 -920.051827663
ClF -559.902240503 ClF -559.715533523
ClO -535.232199676 ClO -535.070255226
F -99.7422016591 F -99.6494233791
F2 -199.550099721 F2 -199.350704981
H -0.49980981 H -0.4992784
H2CO -114.516342609 H2CO -114.401615419
H2O -76.4474591847 H2O -76.3564668747
H2O2 -151.578279321 H2O2 -151.413507921
H2S -399.308392517 H2S -399.236081827
H3COH -115.741287917 H3COH -115.610601427
H3CSH -438.618436197 H3CSH -438.503807147
HCN -93.4346348191 HCN -93.3482039691
HCO -113.858884399 HCO -113.750744829
HCl -460.73407717 HCl -460.65082479
HF -100.471804859 HF -100.361737329
HOCl -535.899863442 HOCl -535.733312982
Li -7.4791371169 Li -7.4657053969
Li2 -14.9984290693 Li2 -14.9687475693
LiF -107.445525166 LiF -107.322812146
LiH -8.0739851794 LiH -8.0519986794
N -54.5811364841 N -54.5448084341
N2 -109.547028303 N2 -109.448406033
N2H4 -111.88249767 N2H4 -111.75516013
NH -55.2196354688 NH -55.1701646888
NH2 -55.8831333485 NH2 -55.8220769885
NH3 -56.5713476663 NH3 -56.5002932663
NO -129.906003972 NO -129.787397292
Na -162.14822431 Na -162.13260248
Na2 -324.326422743 Na2 -324.291072943
NaCl -622.368493718 NaCl -622.267414838
O -75.0673947822 O -75.0032883222
O2 -150.334195815 O2 -150.191309495
OH -75.7432137126 OH -75.6647546826
P -341.153212569 P -341.12306577
P2 -682.502250364 P2 -682.415013984
PH2 -342.402592215 PH2 -342.354097215
PH3 -343.043610188 PH3 -342.988428008
S -398.012509338 S -397.959256488
S2 -796.195921827 S2 -796.063936877
SO -473.279840836 SO -473.131744856
SO2 -548.556210058 SO2 -548.304285028
Si -289.25007179 Si -289.23171317
Si2 -578.619404919 Si2 -578.569785029
Si2H6 -582.361857504 Si2H6 -582.275425694
SiH2_1A1 -290.498164427 SiH2_1A1 -290.464535577
SiH2_3B1 -290.462725651 SiH2_3B1 -290.431444701
SiH3 -291.115844584 SiH3 -291.077111124
SiH4 -291.771664284 SiH4 -291.726721884
SiO -364.626649585 SiO -364.512145475

134
Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat
View File

@ -1,67 +1,67 @@
Be -14.6613711695 Be -14.6549742595
BeH -15.2440216707 BeH -15.2301706007
C -37.7960731177 C -37.7755536577
C2H2 -77.256758553 C2H2 -77.178870173
C2H4 -78.5141772406 C2H4 -78.4305974806
C2H6 -79.7579307327 C2H6 -79.6651093927
CH -38.4360535397 CH -38.4052756497
CH2_1A1 -39.0956935497 CH2_1A1 -39.0560808997
CH2_3B1 -39.1057455271 CH2_3B1 -39.0694444571
CH3 -39.7985510526 CH3 -39.7533673126
CH3Cl -499.669723896 CH3Cl -499.544973816
CH4 -40.482690383 CH4 -40.431611403
CN -92.6412946145 CN -92.5645322445
CO -113.250087599 CO -113.148760299
CO2 -188.493333858 CO2 -188.313962978
CS -435.767201392 CS -435.678386532
Cl -459.730331712 Cl -459.656999072
Cl2 -919.556290977 Cl2 -919.391197017
ClF -559.532319496 ClF -559.345612516
ClO -534.861780465 ClO -534.699836015
F -99.7019767558 F -99.6091984758
F2 -199.470571888 F2 -199.271177148
H -0.49980981 H -0.4992784
H2CO -114.43796278 H2CO -114.32323559
H2O -76.4075460765 H2O -76.3165537665
H2O2 -151.498174595 H2O2 -151.333403195
H2S -398.987409438 H2S -398.915098748
H3COH -115.663208773 H3COH -115.532522283
H3CSH -438.259041459 H3CSH -438.144412409
HCN -93.3562249482 HCN -93.2697940982
HCO -113.780220444 HCO -113.672080874
HCl -460.404405528 HCl -460.321153148
HF -100.43229857 HF -100.322231039
HOCl -535.529715568 HOCl -535.363165108
Li -7.4791371169 Li -7.4657053969
Li2 -14.9984290693 Li2 -14.9687475693
LiF -107.406240115 LiF -107.283527095
LiH -8.0739851794 LiH -8.0519986794
N -54.5385521403 N -54.5022240903
N2 -109.467250065 N2 -109.368627795
N2H4 -111.803458985 N2H4 -111.676121445
NH -55.1786180402 NH -55.1291472602
NH2 -55.8431238468 NH2 -55.7820674868
NH3 -56.5319229539 NH3 -56.4608685539
NO -129.82592368 NO -129.707317
Na -162.121631843 Na -162.106010013
Na2 -324.273133551 Na2 -324.237783751
NaCl -622.012414688 NaCl -621.911335808
O -75.0256756403 O -74.9615691803
O2 -150.253392493 O2 -150.110506173
OH -75.7026671944 OH -75.6242081644
P -340.838640489 P -340.808493689
P2 -681.875085913 P2 -681.787849533
PH2 -342.08967382 PH2 -342.04117882
PH3 -342.731330568 PH3 -342.676148388
S -397.689896618 S -397.636643768
S2 -795.5523455 S2 -795.42036055
SO -472.918124399 SO -472.770028419
SO2 -548.156079983 SO2 -547.904154953
Si -288.943925862 Si -288.925567242
Si2 -578.008400017 Si2 -577.958780127
Si2H6 -581.753563475 Si2H6 -581.667131665
SiH2_1A1 -290.192996461 SiH2_1A1 -290.159367611
SiH2_3B1 -290.157513424 SiH2_3B1 -290.126232474
SiH3 -290.811196151 SiH3 -290.772462691
SiH4 -291.467649274 SiH4 -291.422706874
SiO -364.28086325 SiO -364.16635914

8
Data/data_very_last/data.py
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@ -8,7 +8,7 @@ hf_lda = []
val_lda = [] val_lda = []
filepath = 'G2_cc-pVDZ.dat' filepath = 'G2_cc-pVTZ.dat'
with open(filepath, "r") as fp: with open(filepath, "r") as fp:
cipsi = [] cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi #print cipsi
filepath = 'data_HF_HF_PBE_VDZ' filepath = 'data_HF_PBE_new_VTZ'
with open(filepath, "r") as fp2: with open(filepath, "r") as fp2:
for line in fp2: for line in fp2:
a=line.split() a=line.split()
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1]) hf_lda.append(a[1])
val_lda.append(a[2]) val_lda.append(a[2])
file_PBE = open("G2_HF_VDZ_PBE.dat","w+") file_PBE = open("G2_CIPSI_VTZ_PBE_new.dat","w+")
count=0 count=0
for e in ev: for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1 count += 1
file_PBE_val = open("G2_HF_VDZ_PBE_valence.dat","w+") file_PBE_val = open("G2_CIPSI_VTZ_PBE_new_valence.dat","w+")
count=0 count=0
for e in ev: for e in ev:
if (count==1): if (count==1):

0
Data/data_very_last/data_HF_pbe_VDZ → Data/data_very_last/data_HF_PBE_new_VDZ
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0
Data/data_very_last/data_HF_pbe_VTZ → Data/data_very_last/data_HF_PBE_new_VTZ
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