diff --git a/Data/data_last/G2_CIPSI_VDZ_pbe.dat b/Data/data_last/G2_CIPSI_VDZ_pbe.dat new file mode 100644 index 0000000..0ce5b3a --- /dev/null +++ b/Data/data_last/G2_CIPSI_VDZ_pbe.dat @@ -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 diff --git a/Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat b/Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat new file mode 100644 index 0000000..b78bdb6 --- /dev/null +++ b/Data/data_last/G2_CIPSI_VDZ_pbe_valence.dat @@ -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 diff --git a/Data/data_last/data.py b/Data/data_last/data.py index 87d41ef..bc0c25b 100755 --- a/Data/data_last/data.py +++ b/Data/data_last/data.py @@ -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): diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index 23a534b..d4dad6f 100644 Binary files a/Manuscript/G2-srDFT.pdf and b/Manuscript/G2-srDFT.pdf differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 22a6818..ff9c401 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -133,29 +133,44 @@ V5Z & 38.0 & 38.7 & 38.8 \hline \ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\ & FCIQMC+F12 & 142.3 & 145.3 & & & \\ + \hline & exFCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ + \hline & exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ & exFCI+LDA(FC) & 142.9 & 145.5 & 146.2 & 146.1 & \\ - & exFCI+PBE & 142.7 & 142.7 & 145.3 & 144.9 & \\ - & exFCI+PBE(FC) & 143.3 & 144.7 & 145.7 & 145.6 & \\ - \\ - \ce{O2} & exFCI & 105.3 & 114.6 & 118.0 & & 120.2\fnm[2] \\ - & exFCI+LDA & 111.8 & 117.2 & 120.0 & & \\ - & exFCI+LDA(FC) & 112.5 & 118.5 & 120.2 & & \\ - & exFCI+PBE & 115.0 & 118.4 & 120.2 & & \\ - & exFCI+PBE(FC) & 116.1 & 119.4 & 120.5 & & \\ + \hline + & exFCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ + & exFCI+PBE (FC) & 147.7 & 146.3 & 146.4 & 146.0 & \\ + \hline + & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\ + & exFCI+PBE-on-top(FC) & 143.3 & 144.7 & 145.7 & 145.6 & \\ \\ \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(FC) & 218.2 & 225.8 & 228.8 & 228.4 & \\ - & exFCI+PBE & 222.3 & 224.6 & 227.7 & 227.7 & \\ - & exFCI+PBE(FC) & 224.8 & 226.7 & 228.3 & 228.3 & \\ + \hline + & 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] \\ + \hline & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ & exFCI+LDA(FC) & 31.1 & 37.5 & 38.8 & 38.8 & \\ - & exFCI+PBE & 32.1 & 37.5 & 38.7 & 38.7 & \\ - & exFCI+PBE(FC) & 32.4 & 37.8 & 38.8 & 38.8 & \\ + \hline + & 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{ruledtabular}