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Merge branch 'master' of https://github.com/pfloos/srDFT_G2

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Emmanuel Giner 2019-03-17 00:10:49 +01:00
commit 8efb1e3f73
7 changed files with 192 additions and 128 deletions
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Data/VDZ.pdf
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Data/VTZ.pdf
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122
Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat
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@ -1,67 +1,67 @@
Be -14.6525934869 Be -14.6525934869
BeH -15.2280885885 BeH -15.2280885885
C -37.77495448 C -37.7721441607
C2H2 -77.1785106139 C2H2 -77.1685644112
C2H4 -78.4295813503 C2H4 -78.4198948025
C2H6 -79.6639266107 C2H6 -79.6541916955
CH -38.4035847905 CH -38.4004658932
CH2_1A1 -39.0536047507 CH2_1A1 -39.0502605065
CH2_3B1 -39.0696932584 CH2_3B1 -39.0651973251
CH3 -39.752591966 CH3 -39.7478246677
CH3Cl -499.544557501 CH3Cl -499.533545812
CH4 -40.4300412438 CH4 -40.4251655563
CN -92.5639577203 CN -92.5527043966
CO -113.148649079 CO -113.136172694
CO2 -188.316829534 CO2 -188.294621736
CS -435.67768237 CS -435.668665676
Cl -459.657812162 Cl -459.65156158
Cl2 -919.391610861 Cl2 -919.379148215
ClF -559.346326618 ClF -559.330116491
ClO -534.700808839 ClO -534.686474858
F -99.6107251168 F -99.601087381
F2 -199.271675379 F2 -199.252564278
H -0.4992784 H -0.4992784
H2CO -114.322939075 H2CO -114.309827262
H2O -76.3163841497 H2O -76.3078040623
H2O2 -151.332936627 H2O2 -151.316736015
H2S -398.914753252 H2S -398.909530684
H3COH -115.532022506 H3COH -115.518747517
H3CSH -438.144291377 H3CSH -438.134267169
HCN -93.2692424822 HCN -93.2578922602
HCO -113.672663495 HCO -113.659504008
HCl -460.321084374 HCl -460.314812051
HF -100.323047256 HF -100.312596604
HOCl -535.363216107 HOCl -535.348814401
Li -7.4644822742 Li -7.4644822742
Li2 -14.9657649998 Li2 -14.9657649998
LiF -107.283574476 LiF -107.272764884
LiH -8.0500893996 LiH -8.0500893996
N -54.504189876 N -54.4986466632
N2 -109.367921659 N2 -109.355217359
N2H4 -111.675255278 N2H4 -111.662248129
NH -55.1297878564 NH -55.1237971238
NH2 -55.7816443145 NH2 -55.7753567176
NH3 -56.4598848231 NH3 -56.4532067718
NO -129.708001844 NO -129.693320568
Na -162.096718178 Na -162.090168414
Na2 -324.219009633 Na2 -324.20583442
NaCl -621.902748771 NaCl -621.889758947
O -74.9632601139 O -74.9556404776
O2 -150.113488777 O2 -150.096245317
OH -75.6246883299 OH -75.6166377093
P -340.810421791 P -340.80577349
P2 -681.788588341 P2 -681.779764128
PH2 -342.041309937 PH2 -342.037011935
PH3 -342.675433593 PH3 -342.671243383
S -397.638128967 S -397.632766135
S2 -795.422805549 S2 -795.411797912
SO -472.772602683 SO -472.758321295
SO2 -547.906305454 SO2 -547.883560823
Si -288.926561047 Si -288.92319477
Si2 -577.960779475 Si2 -577.953909389
Si2H6 -581.667037902 Si2H6 -581.660794869
SiH2_1A1 -290.158660519 SiH2_1A1 -290.155628164
SiH2_3B1 -290.126971128 SiH2_3B1 -290.123753863
SiH3 -290.772284826 SiH3 -290.769139726
SiH4 -291.42162663 SiH4 -291.418537313
SiO -364.16747282 SiO -364.155301338

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Data/data_last/data.py
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@ -8,7 +8,7 @@ hf_lda = []
val_lda = [] val_lda = []
filepath = 'G2_cc-pVTZ.dat' filepath = 'G2_cc-pVDZ.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_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):

122
Data/data_last/data_HF_PBE_VDZ
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@ -1,67 +1,67 @@
Be -0.0351824769 -0.0351824769 Be -0.0351824769 -0.0351824769
BeH -0.0388552485 -0.0388552485 BeH -0.0388552485 -0.0388552485
C -0.0510699993 -0.0144533400 C -0.0510699993 -0.0116430207
C2H2 -0.1344183101 -0.0675638139 C2H2 -0.1344183101 -0.0576176112
C2H4 -0.1399273614 -0.0730814403 C2H4 -0.1399273614 -0.0633948925
C2H6 -0.1468790719 -0.0804449107 C2H6 -0.1468790719 -0.0707099955
CH -0.0589419464 -0.0233342305 CH -0.0589419464 -0.0202153332
CH2_1A1 -0.0656398423 -0.0306757907 CH2_1A1 -0.0656398423 -0.0273315465
CH2_3B1 -0.0620543871 -0.0277657984 CH2_3B1 -0.0620543871 -0.0232698651
CH3 -0.0697891625 -0.0362591260 CH3 -0.0697891625 -0.0314918277
CH3Cl -0.4485264458 -0.1036385807 CH3Cl -0.4485264458 -0.0926268919
CH4 -0.0756296302 -0.0424862838 CH4 -0.0756296302 -0.0376105963
CN -0.1385480264 -0.0707897903 CN -0.1385480264 -0.0595364666
CO -0.1602621525 -0.0933056287 CO -0.1602621525 -0.0808292444
CO2 -0.2643184625 -0.1670455340 CO2 -0.2643184625 -0.1448377360
CS -0.4107390525 -0.0716905402 CS -0.4107390525 -0.0626738459
Cl -0.3708024335 -0.0585953320 Cl -0.3708024335 -0.0523447499
Cl2 -0.7514903638 -0.1274856510 Cl2 -0.7514903638 -0.1150230048
ClF -0.4945350455 -0.1518779879 ClF -0.4945350455 -0.1356678610
ClO -0.4711260728 -0.1265451192 ClO -0.4711260728 -0.1122111380
F -0.1143711298 -0.0830217868 F -0.1143711298 -0.0733840510
F2 -0.2359173340 -0.1734896386 F2 -0.2359173340 -0.1543785379
H -0.0000000000 -0.0000000000 H -0.0000000000 -0.0000000000
H2CO -0.1684756864 -0.1027231252 H2CO -0.1684756864 -0.0896113120
H2O -0.1067167252 -0.0747335797 H2O -0.1067167252 -0.0661534923
H2O2 -0.2043054457 -0.1391092366 H2O2 -0.2043054457 -0.1229086249
H2S -0.3540431607 -0.0505609518 H2S -0.3540431607 -0.0453383842
H3COH -0.1768437028 -0.1115816962 H3COH -0.1768437028 -0.0983067067
H3CSH -0.4263637821 -0.0894675170 H3CSH -0.4263637821 -0.0794433089
HCN -0.1462686680 -0.0790805922 HCN -0.1462686680 -0.0677303702
HCO -0.1630027055 -0.0970216145 HCO -0.1630027055 -0.0838621283
HCl -0.3774160940 -0.0660672543 HCl -0.3774160940 -0.0597949312
HF -0.1244695758 -0.0943850257 HF -0.1244695758 -0.0839343737
HOCl -0.4778474503 -0.1335191469 HOCl -0.4778474503 -0.1191174411
Li -0.0318454142 -0.0318454142 Li -0.0318454142 -0.0318454142
Li2 -0.0643723698 -0.0643723698 Li2 -0.0643723698 -0.0643723698
LiF -0.1572266491 -0.1276083855 LiF -0.1572266491 -0.1167987935
LiH -0.0353611396 -0.0353611396 LiH -0.0353611396 -0.0353611396
N -0.0623457321 -0.0258308960 N -0.0623457321 -0.0202876832
N2 -0.1586700147 -0.0911472889 N2 -0.1586700147 -0.0784429887
N2H4 -0.1745072025 -0.1080684279 N2H4 -0.1745072025 -0.0950612790
NH -0.0731075734 -0.0382103764 NH -0.0731075734 -0.0322196438
NH2 -0.0824285826 -0.0486040045 NH2 -0.0824285826 -0.0423164076
NH3 -0.0901902394 -0.0572180231 NH3 -0.0901902394 -0.0505399718
NO -0.1743177099 -0.1080944944 NO -0.1743177099 -0.0934132184
Na -0.2639030394 -0.2425096682 Na -0.2639030394 -0.2359599037
Na2 -0.5280585959 -0.4852331031 Na2 -0.5280585959 -0.4720578896
NaCl -0.6450010959 -0.3125646411 NaCl -0.6450010959 -0.2995748174
O -0.0875538843 -0.0532912239 O -0.0875538843 -0.0456715876
O2 -0.1904575335 -0.1257327374 O2 -0.1904575335 -0.1084892767
OH -0.0979824163 -0.0650116899 OH -0.0979824163 -0.0569610693
P -0.3161047916 -0.0187694807 P -0.3161047916 -0.0141211802
P2 -0.6555656358 -0.0623096806 P2 -0.6555656358 -0.0534854684
PH2 -0.3280651835 -0.0320186973 PH2 -0.3280651835 -0.0277206946
PH3 -0.3325322133 -0.0370250027 PH3 -0.3325322133 -0.0328347930
S -0.3421827385 -0.0372489868 S -0.3421827385 -0.0318861549
S2 -0.6990817187 -0.0909995086 S2 -0.6990817187 -0.0799918716
SO -0.4453029862 -0.1094720831 SO -0.4453029862 -0.0951906955
SO2 -0.5522375300 -0.1857071241 SO2 -0.5522375300 -0.1629624930
Si -0.3008543507 -0.0110516771 Si -0.3008543507 -0.0076854003
Si2 -0.6102306083 -0.0319612048 Si2 -0.6102306083 -0.0250911188
Si2H6 -0.6319233510 -0.0559685019 Si2H6 -0.6319233510 -0.0497254693
SiH2_1A1 -0.3097315922 -0.0206615293 SiH2_1A1 -0.3097315922 -0.0176291740
SiH2_3B1 -0.3075640871 -0.0186005082 SiH2_3B1 -0.3075640871 -0.0153832428
SiH3 -0.3124534206 -0.0240028762 SiH3 -0.3124534206 -0.0208577756
SiH4 -0.3162563540 -0.0283827202 SiH4 -0.3162563540 -0.0252934030
SiO -0.4069844592 -0.0856282403 SiO -0.4069844592 -0.0734567575

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Manuscript/G2-srDFT.pdf
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Manuscript/G2-srDFT.tex
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@ -100,7 +100,7 @@ The
\subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.} \subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{table*} \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$_{\text{HF-val}}$ (valence only 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. $^a$ Results from Ref\cite{BytLaiRuedenJCP05} }
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{lccccccc} \begin{tabular}{lccccccc}
%\hline %\hline
@ -111,12 +111,76 @@ V3Z & 139.9 & 140.3 & 145.3 & 142.8
V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 145.7 \\ V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 145.7 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 145.6 \\ V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 145.6 \\
%\hline %\hline
& \multicolumn{5}{c}{Estimated exact} \\ & \multicolumn{5}{c}{Estimated exact $^a$} \\
& \multicolumn{5}{c}{ 146.9} \\ & \multicolumn{5}{c}{ 146.9} \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\label{conv_He_table} \label{conv_He_table}
\end{table*} \end{table*}
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the N$_2$ 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. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. }
\begin{ruledtabular}
\begin{tabular}{lccccc}
%\hline
& CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
\hline
V2Z & 200.9 & 216.3 & 218.2 & 222.3 & 224.8 \\
V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 226.7 \\
V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 228.3 \\
V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 228.3 \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{228.5$^a$ } \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
\end{table*}
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the F$_2$ 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. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. }
\begin{ruledtabular}
\begin{tabular}{lccccc}
%\hline
& CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
\hline
V2Z & 27.5 & 30.8 & 31.1 & 32.1 & 32.4 \\
V3Z & 35.4 & 37.0 & 37.5 & 37.5 & 37.8 \\
V4Z & 37.5 & 38.7 & 38.8 & 38.7 & 38.8 \\
V5Z & & & & & \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 38.2$^a$} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
\end{table*}
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the O$_2$ 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. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. }
\begin{ruledtabular}
\begin{tabular}{lccccc}
%\hline
& CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
\hline
V2Z & 105.3 & 111.8 & 112.5 & 115.0 & 116.1 \\
V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 119.4 \\
V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 120.5 \\
V5Z & & & & & \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{120.2 $^a$} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
\end{table*}
% %
\bibliography{G2-srDFT} \bibliography{G2-srDFT}