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added G2_CIPSI_VDZ_PBE.dat G2_CIPSI_VDZ_PBE_valence.dat

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eginer 2019-03-06 17:18:56 +01:00
parent 1dabe9bb40
commit c9be3e2cec
33 changed files with 2138 additions and 12 deletions
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71.852 184.352 m 71.852 182.352 l S Q
q 1 0 0 -1 0 216 cm
71.852 9.75 m 71.852 11.75 l S Q
q 1 0 0 -1 0 216 cm
95.148 184.352 m 95.148 182.352 l S Q
q 1 0 0 -1 0 216 cm
95.148 9.75 m 95.148 11.75 l S Q
q 1 0 0 -1 0 216 cm
107.051 184.352 m 107.051 182.352 l S Q
q 1 0 0 -1 0 216 cm
107.051 9.75 m 107.051 11.75 l S Q
q 1 0 0 -1 0 216 cm
112.75 184.352 m 112.75 180.352 l S Q
q 1 0 0 -1 0 216 cm
112.75 9.75 m 112.75 13.75 l S Q
BT
8 0 0 8 105.039062 18.580029 Tm
/f-0-0 1 Tf
(10)Tj
6.400391 0 0 6.400391 114.222949 21.580029 Tm
(-9)Tj
ET
q 1 0 0 -1 0 216 cm
130.352 184.352 m 130.352 182.352 l S Q
q 1 0 0 -1 0 216 cm
130.352 9.75 m 130.352 11.75 l S Q
q 1 0 0 -1 0 216 cm
153.602 184.352 m 153.602 182.352 l S Q
q 1 0 0 -1 0 216 cm
153.602 9.75 m 153.602 11.75 l S Q
q 1 0 0 -1 0 216 cm
165.551 184.352 m 165.551 182.352 l S Q
q 1 0 0 -1 0 216 cm
165.551 9.75 m 165.551 11.75 l S Q
q 1 0 0 -1 0 216 cm
171.199 184.352 m 171.199 180.352 l S Q
q 1 0 0 -1 0 216 cm
171.199 9.75 m 171.199 13.75 l S Q
BT
8 0 0 8 163.488281 18.580029 Tm
/f-0-0 1 Tf
(10)Tj
6.400391 0 0 6.400391 172.672168 21.580029 Tm
(-8)Tj
ET
q 1 0 0 -1 0 216 cm
188.801 184.352 m 188.801 182.352 l S Q
q 1 0 0 -1 0 216 cm
188.801 9.75 m 188.801 11.75 l S Q
q 1 0 0 -1 0 216 cm
212.102 184.352 m 212.102 182.352 l S Q
q 1 0 0 -1 0 216 cm
212.102 9.75 m 212.102 11.75 l S Q
q 1 0 0 -1 0 216 cm
224 184.352 m 224 182.352 l S Q
q 1 0 0 -1 0 216 cm
224 9.75 m 224 11.75 l S Q
q 1 0 0 -1 0 216 cm
229.699 184.352 m 229.699 180.352 l S Q
q 1 0 0 -1 0 216 cm
229.699 9.75 m 229.699 13.75 l S Q
BT
8 0 0 8 221.988281 18.580029 Tm
/f-0-0 1 Tf
(10)Tj
6.400391 0 0 6.400391 231.172168 21.580029 Tm
(-7)Tj
ET
q 1 0 0 -1 0 216 cm
247.301 184.352 m 247.301 182.352 l S Q
q 1 0 0 -1 0 216 cm
247.301 9.75 m 247.301 11.75 l S Q
q 1 0 0 -1 0 216 cm
270.551 184.352 m 270.551 182.352 l S Q
q 1 0 0 -1 0 216 cm
270.551 9.75 m 270.551 11.75 l S Q
q 1 0 0 -1 0 216 cm
282.5 184.352 m 282.5 182.352 l S Q
q 1 0 0 -1 0 216 cm
282.5 9.75 m 282.5 11.75 l S Q
q 1 0 0 -1 0 216 cm
288.148 184.352 m 288.148 180.352 l S Q
q 1 0 0 -1 0 216 cm
288.148 9.75 m 288.148 13.75 l S Q
BT
8 0 0 8 280.4375 18.580029 Tm
/f-0-0 1 Tf
(10)Tj
6.400391 0 0 6.400391 289.621387 21.580029 Tm
(-6)Tj
ET
q 1 0 0 -1 0 216 cm
305.75 184.352 m 305.75 182.352 l S Q
q 1 0 0 -1 0 216 cm
305.75 9.75 m 305.75 11.75 l S Q
q 1 0 0 -1 0 216 cm
329.051 184.352 m 329.051 182.352 l S Q
q 1 0 0 -1 0 216 cm
329.051 9.75 m 329.051 11.75 l S Q
q 1 0 0 -1 0 216 cm
341 184.352 m 341 182.352 l S Q
q 1 0 0 -1 0 216 cm
341 9.75 m 341 11.75 l S Q
q 1 0 0 -1 0 216 cm
346.648 184.352 m 346.648 180.352 l S Q
q 1 0 0 -1 0 216 cm
346.648 9.75 m 346.648 13.75 l S Q
BT
8 0 0 8 338.9375 18.580029 Tm
/f-0-0 1 Tf
(10)Tj
6.400391 0 0 6.400391 348.121387 21.580029 Tm
(-5)Tj
ET
q 1 0 0 -1 0 216 cm
54.25 9.75 292.398 174.602 re S Q
BT
0 8 -8 0 10.813574 114.472656 Tm
/f-0-0 1 Tf
(D)Tj
0 6.400391 -6.400391 0 12.613574 120.152588 Tm
(e)Tj
8 0 0 8 178.820312 3.561426 Tm
(threshold CI)Tj
9.333008 0 0 9.333008 255.832031 115.42876 Tm
[(VTZ PBE val)]TJ
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
311.051 97.051 m 336.648 97.051 l S Q
q 1 0 0 -1 0 216 cm
288.148 10.699 m 229.699 130.102 l 171.199 166.75 l 112.75 174.699 l 54.25
172.5 l S Q
q 1 0 0 -1 0 216 cm
285.148 10.699 m 291.148 10.699 l S Q
q 1 0 0 -1 0 216 cm
288.148 7.699 m 288.148 13.699 l S Q
q 1 0 0 -1 0 216 cm
226.699 130.102 m 232.699 130.102 l S Q
q 1 0 0 -1 0 216 cm
229.699 127.102 m 229.699 133.102 l S Q
q 1 0 0 -1 0 216 cm
168.199 166.75 m 174.199 166.75 l S Q
q 1 0 0 -1 0 216 cm
171.199 163.75 m 171.199 169.75 l S Q
q 1 0 0 -1 0 216 cm
109.75 174.699 m 115.75 174.699 l S Q
q 1 0 0 -1 0 216 cm
112.75 171.699 m 112.75 177.699 l S Q
q 1 0 0 -1 0 216 cm
51.25 172.5 m 57.25 172.5 l S Q
q 1 0 0 -1 0 216 cm
54.25 169.5 m 54.25 175.5 l S Q
q 1 0 0 -1 0 216 cm
320.852 97.051 m 326.852 97.051 l S Q
q 1 0 0 -1 0 216 cm
323.852 94.051 m 323.852 100.051 l S Q
0 g
q 1 0 0 -1 0 216 cm
54.25 9.75 292.398 174.602 re S Q
Q Q
showpage
%%Trailer
end restore
%%EOF

5
Data/data_C2/data_V5Z_pbe_ful Normal file
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@ -0,0 +1,5 @@
0.000001 145.110727694
0.0000001 144.932184644
0.00000001 144.880410269
0.000000001 144.865087803
0.0000000001 144.855320239

5
Data/data_C2/data_V5Z_pbe_val Normal file
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@ -0,0 +1,5 @@
0.000001 146.759663117
0.0000001 146.575285608
0.00000001 146.521848584
0.000000001 146.505913354
0.0000000001 146.495777756

5
Data/data_C2/data_VDZ_pbe_ful Normal file
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@ -0,0 +1,5 @@
0.000001 142.757679741
0.0000001 142.677239849
0.00000001 142.659023496
0.000000001 142.656604007
0.0000000001 142.657307571

5
Data/data_C2/data_VDZ_pbe_val Normal file
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@ -0,0 +1,5 @@
0.000001 145.721549939
0.0000001 145.639409998
0.00000001 145.621021958
0.000000001 145.618605921
0.0000000001 145.619324105

5
Data/data_C2/data_VQZ_pbe_ful Normal file
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@ -0,0 +1,5 @@
0.000001 145.552042211
0.0000001 145.389301673
0.00000001 145.341044616
0.000000001 145.327760049
0.0000000001 145.324682617

5
Data/data_C2/data_VQZ_pbe_val Normal file
View File

@ -0,0 +1,5 @@
0.000001 147.254519139
0.0000001 147.086647643
0.00000001 147.036769289
0.000000001 147.023005305
0.0000000001 147.019803625

5
Data/data_C2/data_VTZ_pbe_ful Normal file
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@ -0,0 +1,5 @@
0.000001 142.85997209
0.0000001 142.726380817
0.00000001 142.685782827
0.000000001 142.676932118
0.0000000001 142.679386622

5
Data/data_C2/data_VTZ_pbe_val Normal file
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@ -0,0 +1,5 @@
0.000001 146.898917916
0.0000001 146.762153451
0.00000001 146.720151221
0.000000001 146.711036707
0.0000000001 146.713549695

1
Data/data_C2/data_fci_V5Z Normal file
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@ -0,0 +1 @@
-37.78876692 -75.80761254

1
Data/data_C2/data_fci_VDZ Normal file
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@ -0,0 +1 @@
-37.76050140 -75.73131243

1
Data/data_C2/data_fci_VQZ Normal file
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@ -0,0 +1 @@
-37.78679899 -75.80245067

1
Data/data_C2/data_fci_VTZ Normal file
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@ -0,0 +1 @@
-37.78101801 -75.78558176

5
Data/data_C2/data_ful_V5Z Normal file
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@ -0,0 +1,5 @@
0.000001 -0.0235992997 -0.0483685143
0.0000001 -0.0235799647 -0.0480453179
0.00000001 -0.0235748660 -0.0479526128
0.000000001 -0.0235735198 -0.0479255025
0.0000000001 -0.0235782360 -0.0479193693

5
Data/data_C2/data_ful_VDZ Normal file
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@ -0,0 +1,5 @@
0.000001 -0.0510807133 -0.1193505917
0.0000001 -0.0510746764 -0.1192103288
0.00000001 -0.0510744099 -0.1191807662
0.000000001 -0.0510743880 -0.1191768667
0.0000000001 -0.0510736546 -0.1191765211

5
Data/data_C2/data_ful_VQZ Normal file
View File

@ -0,0 +1,5 @@
0.000001 -0.0272364814 -0.0575721670
0.0000001 -0.0272211212 -0.0572821031
0.00000001 -0.0272143767 -0.0571917116
0.000000001 -0.0272122613 -0.0571663105
0.0000000001 -0.0272119204 -0.0571607245

5
Data/data_C2/data_ful_VTZ Normal file
View File

@ -0,0 +1,5 @@
0.000001 -0.0388438211 -0.0818037105
0.0000001 -0.0388259276 -0.0815550323
0.00000001 -0.0388219815 -0.0814824431
0.000000001 -0.0388215642 -0.0814675040
0.0000000001 -0.0388185517 -0.0814653905

5
Data/data_C2/data_val_V5Z Normal file
View File

@ -0,0 +1,5 @@
0.000001 -0.0017842013 -0.0073660628
0.0000001 -0.0017636932 -0.0070312224
0.00000001 -0.0017581960 -0.0069350707
0.000000001 -0.0017568251 -0.0069069345
0.0000000001 -0.0017617128 -0.0069005578

5
Data/data_C2/data_val_VDZ Normal file
View File

@ -0,0 +1,5 @@
0.000001 -0.0144729123 -0.0508582165
0.0000001 -0.0144667654 -0.0507150244
0.00000001 -0.0144664943 -0.0506851790
0.000000001 -0.0144664725 -0.0506812852
0.0000000001 -0.0144657310 -0.0506809467

5
Data/data_C2/data_val_VQZ Normal file
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@ -0,0 +1,5 @@
0.000001 -0.0030252030 -0.0118626793
0.0000001 -0.0030087526 -0.0115622583
0.00000001 -0.0030015198 -0.0114683065
0.000000001 -0.0029992945 -0.0114419216
0.0000000001 -0.0029989394 -0.0114361092

5
Data/data_C2/data_val_VTZ Normal file
View File

@ -0,0 +1,5 @@
0.000001 -0.0058294690 -0.0222114748
0.0000001 -0.0058103795 -0.0219553478
0.00000001 -0.0058063000 -0.0218802540
0.000000001 -0.0058058566 -0.0218648423
0.0000000001 -0.0058027689 -0.0218626716

10
Data/data_C2/plot_V5Z.plt Normal file
View File

@ -0,0 +1,10 @@
set log x
set format x "10^{%T}"
set xlabel "threshold CI"
set ylabel "D_e"
set key font "10,15"
set key center right
plot "data_V5Z_pbe_val" w lp title "V5Z PBE val"
set output "V5Z_pbe_val.eps"
set term eps
replot

10
Data/data_C2/plot_VDZ.plt Normal file
View File

@ -0,0 +1,10 @@
set log x
set format x "10^{%T}"
set xlabel "threshold CI"
set ylabel "D_e"
set key font "10,15"
set key center right
plot "data_VDZ_pbe_val" w lp title "VDZ PBE val"
set output "VDZ_pbe_val.eps"
set term eps
replot

10
Data/data_C2/plot_VQZ.plt Normal file
View File

@ -0,0 +1,10 @@
set log x
set format x "10^{%T}"
set xlabel "threshold CI"
set ylabel "D_e"
set key font "10,15"
set key center right
plot "data_VQZ_pbe_val" w lp title "VQZ PBE val"
set output "VQZ_pbe_val.eps"
set term eps
replot

10
Data/data_C2/plot_VTZ.plt Normal file
View File

@ -0,0 +1,10 @@
set log x
set format x "10^{%T}"
set xlabel "threshold CI"
set ylabel "D_e"
set key font "10,15"
set key center right
plot "data_VTZ_pbe_val" w lp title "VTZ PBE val"
set output "VTZ_pbe_val.eps"
set term eps
replot

67
Data/data_last/G2_CIPSI_VDZ_PBE.dat Normal file
View File

@ -0,0 +1,67 @@
Be -14.6525934869
BeH -15.2280885885
C -37.8115711393
C2H2 -77.2453651101
C2H4 -78.4964272714
C2H6 -79.7303607719
CH -38.4391925064
CH2_1A1 -39.0885688023
CH2_3B1 -39.1039818471
CH3 -39.7861220025
CH3Cl -499.889445366
CH4 -40.4631845902
CN -92.6317159564
CO -113.215605602
CO2 -188.414102463
CS -436.016730882
Cl -459.970019263
Cl2 -920.015615574
ClF -559.688983676
ClO -535.045389793
F -99.6420744598
F2 -199.334103074
H -0.4992784
H2CO -114.388691636
H2O -76.3483672952
H2O2 -151.398132836
H2S -399.218235461
H3COH -115.597284513
H3CSH -438.481187642
HCN -93.336430558
HCO -113.738644586
HCl -460.632433214
HF -100.353131806
HOCl -535.70754441
Li -7.4644822742
Li2 -14.9657649998
LiF -107.313192739
LiH -8.0500893996
N -54.5407047121
N2 -109.435444385
N2H4 -111.741694052
NH -55.1646850534
NH2 -55.8154688926
NH3 -56.4928570394
NO -129.77422506
Na -162.118111549
Na2 -324.261835126
NaCl -622.235185226
O -74.9975227743
O2 -150.178213573
OH -75.6576590563
P -341.107757102
P2 -682.381844296
PH2 -342.337356423
PH3 -342.970940803
S -397.943062719
S2 -796.030887759
SO -473.108433586
SO2 -548.27283586
Si -289.216363721
Si2 -578.539048878
Si2H6 -582.242992751
SiH2_1A1 -290.447730582
SiH2_3B1 -290.415934707
SiH3 -291.060735371
SiH4 -291.709500264
SiO -364.488829039

67
Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat Normal file
View File

@ -0,0 +1,67 @@
Be -14.6525934869
BeH -15.2280885885
C -37.77495448
C2H2 -77.1785106139
C2H4 -78.4295813503
C2H6 -79.6639266107
CH -38.4035847905
CH2_1A1 -39.0536047507
CH2_3B1 -39.0696932584
CH3 -39.752591966
CH3Cl -499.544557501
CH4 -40.4300412438
CN -92.5639577203
CO -113.148649079
CO2 -188.316829534
CS -435.67768237
Cl -459.657812162
Cl2 -919.391610861
ClF -559.346326618
ClO -534.700808839
F -99.6107251168
F2 -199.271675379
H -0.4992784
H2CO -114.322939075
H2O -76.3163841497
H2O2 -151.332936627
H2S -398.914753252
H3COH -115.532022506
H3CSH -438.144291377
HCN -93.2692424822
HCO -113.672663495
HCl -460.321084374
HF -100.323047256
HOCl -535.363216107
Li -7.4644822742
Li2 -14.9657649998
LiF -107.283574476
LiH -8.0500893996
N -54.504189876
N2 -109.367921659
N2H4 -111.675255278
NH -55.1297878564
NH2 -55.7816443145
NH3 -56.4598848231
NO -129.708001844
Na -162.096718178
Na2 -324.219009633
NaCl -621.902748771
O -74.9632601139
O2 -150.113488777
OH -75.6246883299
P -340.810421791
P2 -681.788588341
PH2 -342.041309937
PH3 -342.675433593
S -397.638128967
S2 -795.422805549
SO -472.772602683
SO2 -547.906305454
Si -288.926561047
Si2 -577.960779475
Si2H6 -581.667037902
SiH2_1A1 -290.158660519
SiH2_3B1 -290.126971128
SiH3 -290.772284826
SiH4 -291.42162663
SiO -364.16747282

8
Data/data_last/data.py
View File

@ -8,7 +8,7 @@ hf_lda = []
val_lda = []
filepath = 'G2_cc-pVTZ.dat'
filepath = 'G2_cc-pVDZ.dat'
with open(filepath, "r") as fp:
cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi
filepath = 'data_HF_PBE_VTZ'
filepath = 'data_HF_PBE_VDZ'
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1])
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
for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
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
for e in ev:
if (count==1):

BIN
Manuscript/G2-srDFT.pdf
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16
Manuscript/G2-srDFT.tex
View File

@ -88,16 +88,16 @@
\subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-FC}}$ (frozen core interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.}
\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.}
\begin{ruledtabular}
\begin{tabular}{lccccc}
\begin{tabular}{lccccccc}
%\hline
& FCIQMC & CIPSI & FCIQMC+F$_{12}$ & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-FC}}$ \\
\hline
V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 142.9 \\
V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.5 \\
V4Z & - & 143.6 & - & 145.8 & 146.2 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 \\
& FCIQMC & CIPSI & FCIQMC+F$_{12}$ & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
\hline
V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 142.9 & 142.7 & 145.6 \\
V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.5 & 142.7 & 146.7 \\
V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 147.0 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 146.5 \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 146.9} \\