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added G2_CIPSI_VDZ_pbe.dat G2_CIPSI_VDZ_pbe_valence.dat

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eginer 2019-03-21 16:18:17 +01:00
parent 3f1f0eaac9
commit 0f8d6f2da5
5 changed files with 164 additions and 15 deletions
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67
Data/data_last/G2_CIPSI_VDZ_pbe.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6613711695
BeH -15.2440216707
C -37.8361146193
C2H2 -77.3337845276
C2H4 -78.5910416515
C2H6 -79.8344982648
CH -38.4751804915
CH2_1A1 -39.1342918521
CH2_3B1 -39.1449061165
CH3 -39.8370779798
CH3Cl -500.037850678
CH4 -40.5208787054
CN -92.7200694872
CO -113.329130159
CO2 -188.611753688
CS -436.127825436
Cl -460.06088725
Cl2 -920.216921623
ClF -559.902240503
ClO -535.232199676
F -99.7422016591
F2 -199.550099721
H -0.49980981
H2CO -114.516342609
H2O -76.4474591847
H2O2 -151.578279321
H2S -399.308392517
H3COH -115.741287917
H3CSH -438.618436197
HCN -93.4346348191
HCO -113.858884399
HCl -460.73407717
HF -100.471804859
HOCl -535.899863442
Li -7.4791371169
Li2 -14.9984290693
LiF -107.445525166
LiH -8.0739851794
N -54.5811364841
N2 -109.547028303
N2H4 -111.88249767
NH -55.2196354688
NH2 -55.8831333485
NH3 -56.5713476663
NO -129.906003972
Na -162.14822431
Na2 -324.326422743
NaCl -622.368493718
O -75.0673947822
O2 -150.334195815
OH -75.7432137126
P -341.153212569
P2 -682.502250364
PH2 -342.402592215
PH3 -343.043610188
S -398.012509338
S2 -796.195921827
SO -473.279840836
SO2 -548.556210058
Si -289.25007179
Si2 -578.619404919
Si2H6 -582.361857504
SiH2_1A1 -290.498164427
SiH2_3B1 -290.462725651
SiH3 -291.115844584
SiH4 -291.771664284
SiO -364.626649585

67
Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6613711695
BeH -15.2440216707
C -37.7960731177
C2H2 -77.256758553
C2H4 -78.5141772406
C2H6 -79.7579307327
CH -38.4360535397
CH2_1A1 -39.0956935497
CH2_3B1 -39.1057455271
CH3 -39.7985510526
CH3Cl -499.669723896
CH4 -40.482690383
CN -92.6412946145
CO -113.250087599
CO2 -188.493333858
CS -435.767201392
Cl -459.730331712
Cl2 -919.556290977
ClF -559.532319496
ClO -534.861780465
F -99.7019767558
F2 -199.470571888
H -0.49980981
H2CO -114.43796278
H2O -76.4075460765
H2O2 -151.498174595
H2S -398.987409438
H3COH -115.663208773
H3CSH -438.259041459
HCN -93.3562249482
HCO -113.780220444
HCl -460.404405528
HF -100.43229857
HOCl -535.529715568
Li -7.4791371169
Li2 -14.9984290693
LiF -107.406240115
LiH -8.0739851794
N -54.5385521403
N2 -109.467250065
N2H4 -111.803458985
NH -55.1786180402
NH2 -55.8431238468
NH3 -56.5319229539
NO -129.82592368
Na -162.121631843
Na2 -324.273133551
NaCl -622.012414688
O -75.0256756403
O2 -150.253392493
OH -75.7026671944
P -340.838640489
P2 -681.875085913
PH2 -342.08967382
PH3 -342.731330568
S -397.689896618
S2 -795.5523455
SO -472.918124399
SO2 -548.156079983
Si -288.943925862
Si2 -578.008400017
Si2H6 -581.753563475
SiH2_1A1 -290.192996461
SiH2_3B1 -290.157513424
SiH3 -290.811196151
SiH4 -291.467649274
SiO -364.28086325

6
Data/data_last/data.py
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@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi #print cipsi
filepath = 'data_HF_PBE_VTZ' filepath = 'data_HF_pbe_VDZ'
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_CIPSI_VTZ_PBE.dat","w+") file_PBE = open("G2_CIPSI_VDZ_pbe.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_CIPSI_VTZ_PBE_valence.dat","w+") file_PBE_val = open("G2_CIPSI_VDZ_pbe_valence.dat","w+")
count=0 count=0
for e in ev: for e in ev:
if (count==1): if (count==1):

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Manuscript/G2-srDFT.pdf
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39
Manuscript/G2-srDFT.tex
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@ -133,29 +133,44 @@ V5Z & 38.0 & 38.7 & 38.8
\hline \hline
\ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\ \ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\
& FCIQMC+F12 & 142.3 & 145.3 & & & \\ & FCIQMC+F12 & 142.3 & 145.3 & & & \\
\hline
& exFCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ & exFCI & 132.0 & 140.3 & 143.6 & 144.3 & \\
\hline
& exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ & exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\
& exFCI+LDA(FC) & 142.9 & 145.5 & 146.2 & 146.1 & \\ & exFCI+LDA(FC) & 142.9 & 145.5 & 146.2 & 146.1 & \\
& exFCI+PBE & 142.7 & 142.7 & 145.3 & 144.9 & \\ \hline
& exFCI+PBE(FC) & 143.3 & 144.7 & 145.7 & 145.6 & \\ & exFCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\
\\ & exFCI+PBE (FC) & 147.7 & 146.3 & 146.4 & 146.0 & \\
\ce{O2} & exFCI & 105.3 & 114.6 & 118.0 & & 120.2\fnm[2] \\ \hline
& exFCI+LDA & 111.8 & 117.2 & 120.0 & & \\ & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\
& exFCI+LDA(FC) & 112.5 & 118.5 & 120.2 & & \\ & exFCI+PBE-on-top(FC) & 143.3 & 144.7 & 145.7 & 145.6 & \\
& exFCI+PBE & 115.0 & 118.4 & 120.2 & & \\
& exFCI+PBE(FC) & 116.1 & 119.4 & 120.5 & & \\
\\ \\
\ce{N2} & exFCI & 200.9 & 217.1 & 223.5 & 225.7 & 228.5\fnm[2] \\ \ce{N2} & exFCI & 200.9 & 217.1 & 223.5 & 225.7 & 228.5\fnm[2] \\
\hline
& exFCI+LDA & 216.3 & 223.1 & 227.9 & 227.9 & \\ & exFCI+LDA & 216.3 & 223.1 & 227.9 & 227.9 & \\
& exFCI+LDA(FC) & 218.2 & 225.8 & 228.8 & 228.4 & \\ & exFCI+LDA(FC) & 218.2 & 225.8 & 228.8 & 228.4 & \\
& exFCI+PBE & 222.3 & 224.6 & 227.7 & 227.7 & \\ \hline
& exFCI+PBE(FC) & 224.8 & 226.7 & 228.3 & 228.3 & \\ & exFCI+PBE & 225.3 & 225.6 & 228.2 & 227.9 & \\
& exFCI+PBE (FC) & 228.6 & 228.1 & 228.9 & 228.6 & \\
\hline
& exFCI+PBE-on-top& 222.3 & 224.6 & 227.7 & 227.7 & \\
& exFCI+PBE-on-top(FC) & 224.8 & 226.7 & 228.3 & 228.3 & \\
\\
\ce{O2} & exFCI & 105.3 & 114.6 & 118.0 & & 120.2\fnm[2] \\
\hline
& exFCI+LDA & 111.8 & 117.2 & 120.0 & & \\
& exFCI+LDA(FC) & 112.5 & 118.5 & 120.2 & & \\
\hline
& exFCI+PBE-on-top& 115.0 & 118.4 & 120.2 & & \\
& exFCI+PBE-on-top(FC) & 116.1 & 119.4 & 120.5 & & \\
\\ \\
\ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\ \ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\
\hline
& exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
& exFCI+LDA(FC) & 31.1 & 37.5 & 38.8 & 38.8 & \\ & exFCI+LDA(FC) & 31.1 & 37.5 & 38.8 & 38.8 & \\
& exFCI+PBE & 32.1 & 37.5 & 38.7 & 38.7 & \\ \hline
& exFCI+PBE(FC) & 32.4 & 37.8 & 38.8 & 38.8 & \\ & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
& exFCI+PBE-on-top(FC) & 32.4 & 37.8 & 38.8 & 38.8 & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}