diff --git a/Manuscript/C2_FC_CBS b/Manuscript/C2_FC_CBS new file mode 100644 index 0000000..b9b7ee0 --- /dev/null +++ b/Manuscript/C2_FC_CBS @@ -0,0 +1,22 @@ +C2 HF VQZ : -75.4418923288476 +C2 FCI VQZ : -75.80245067 +C2 HF V5Z : -75.4429634919803 +C2 FCI V5Z : -75.80761254 + +Ecor V5Z : -0.3646490480197002 +Ecor VQZ : -0.36055834115239804 +Ecor CBS : -0.3689409371919517 +C2 CBS : -75.81190442917224 + + +C FCI VQZ : -37.78679899 +C FCI V5Z : -37.78876692 + +C HF VQZ : -37.6882984013147 +C HF V5Z : -37.6886428342691 + +Ecor V5Z : -0.10012408573089715 +Ecor VQZ : -0.09850058868530454 +Ecor CBS : -0.10182742689348612 + +C CBS : -37.79047026116259 diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index 953bd39..86fb64d 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 8038b05..2f0b4ae 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -479,93 +479,91 @@ Regarding the wave function chosen to define the local range-separation paramete \\ \\ \cline{3-6} - Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.} + Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$} \\ \\ \hline - \ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\ - & FCIQMC+F12 & 142.3 & 145.3 & & & \\ + \ce{C2} & (FC)FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 144.9 \\ + & (FC)FCIQMC+F12 & 142.3 & 145.3 & & & \\ \hline - & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ + & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ \hline - & ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ & ex (FC)FCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\ - \hline - & ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ - & ex (FC)FCI+PBE -val & 147.4 & 146.1 & 146.4 & 145.9 & \\ - \hline -%%%%%%%% & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\ -%%%%%%%% & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\ + & ex (FC)FCI+PBE-val & 147.4 & 146.1 & 146.4 & 145.9 & \\ + & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\ + %%%%%%%% \hline + %%%%%%%% & ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ + %%%%%%%% & ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ + %%%%%%%% \hline + %%%%%%%% & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\ \\ \cline{3-6} - & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ } + & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ $E_{CQZC5Z}^{\infty}$ } \\ \\ \hline - & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & \\ - \hline - & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\ - & ex (FC)FCI+LDA-val & 141.3 & 145.6 & 146.5 & 146.4 & \\ - \hline - & ex (FC)FCI+PBE & 144.5 & 145.9 & 146.4 & 146.3 & \\ - & ex (FC)FCI+PBE -val & 145.2 & 145.9 & 146.4 & 146.3 & \\ + %%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\ + %%%%%%%% \hline + %%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\ + %%%%%%%% & ex (FC)FCI+LDA-val & 141.3 & 145.6 & 146.5 & 146.4 & \\ + %%%%%%%% \hline + %%%%%%%% & ex (FC)FCI+PBE & 144.5 & 145.9 & 146.4 & 146.3 & \\ + %%%%%%%% & ex (FC)FCI+PBE -val & 145.2 & 145.9 & 146.4 & 146.3 & \\ \hline - & ex FCI & 131.0 & 141.5 & 145.1 & 146.1 & \\ + & ex FCI & 131.0 & 141.5 & 145.1 & 146.1 & 147.1 \\ \hline & ex FCI+LDA & 141.4 & 146.7 & 147.8 & 147.6 & \\ - & ex FCI+LDA-val & 141.8 & 146.6 & 147.7 & 147.6 & \\ + %%%%%%%% & ex FCI+LDA-val & 141.8 & 146.6 & 147.7 & 147.6 & \\ \hline - & ex FCI+PBE & 145.1 & 147.0 & 147.7 & 147.5 & \\ - & ex FCI+PBE -val & 145.7 & 147.0 & 147.6 & 147.5 & \\ + & ex FCI+PBE & 145.1 & 147.0 & 147.7 & 147.5 & \\ + %%%%%%%% & ex FCI+PBE-val & 145.7 & 147.0 & 147.6 & 147.5 & \\ \\ \\ & & \mc{4}{c}{Dunning's basis set} \\ \cline{3-6} - Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Ref} + Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$} \\ \\ - \ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 228.5 \\ - \\ - \hline - & (FC)CCSD(T) & 199.9 & 216.3 & ----- & ----- & \\ - \hline - & ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\ - & ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\ - \hline - & ex (FC)CCSD(T)+LDA-val & 216.3 & 224.8 & ----- & ----- & \\ - & ex (FC)CCSD(T)+PBE-val & 225.9 & 226.7 & ----- & ----- & \\ - \hline - \hline - & ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\ - & ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\ + \ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 227.8 \\ \hline & ex (FC)FCI+LDA-val & 217.9 & 225.9 & 228.0 & 228.6 & \\ & ex (FC)FCI+PBE-val & 227.7 & 227.8 & 228.3 & 228.5 & \\ + & exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\ \hline + \hline + & (FC)CCSD(T) & 199.9 & 216.3 & ----- & ----- & 227.4 \\ + \hline + %%%%%%%%& ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\ + %%%%%%%%& ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\ + & ex (FC)CCSD(T)+LDA-val & 216.3 & 224.8 & ----- & ----- & \\ + & ex (FC)CCSD(T)+PBE-val & 225.9 & 226.7 & ----- & ----- & \\ + \hline + %%%%%%%%& ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\ + %%%%%%%%& ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\ %%%%%%%% & exFCI+PBE-on-top& 222.3 & 224.6 & 227.7 & 227.7 & \\ -%%%%%%%% & exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\ + \\ + \\ \cline{3-6} - \\ - & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ } + & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{$E_{QZ5Z}^{\infty}$} \\ \\ - & ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & \\ + %%%%%%%% & ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & 228.8 \\ + %%%%%%%%\hline + %%%%%%%% & ex (FC)FCI+LDA & 217.5 & 226.2 & 228.4 & 228.5 & \\ + %%%%%%%% & ex (FC)FCI+LDA-val & 218.5 & 226.3 & 228.4 & 228.0 & \\ + %%%%%%%%\hline + %%%%%%%% & ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.3 & \\ + %%%%%%%% & ex (FC)FCI+PBE-val & 227.5 & 227.7 & 228.4 & 228.0 & \\ \hline - & ex (FC)FCI+LDA & 217.5 & 226.2 & 228.4 & 228.5 & \\ - & ex (FC)FCI+LDA-val & 218.5 & 226.3 & 228.4 & 228.0 & \\ + & ex FCI & 202.2 & 218.5 & 224.4 & 226.6 & 228.8 \\ \hline - & ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.3 & \\ - & ex (FC)FCI+PBE-val & 227.5 & 227.7 & 228.4 & 228.0 & \\ + & ex FCI+LDA & 218.0 & 226.8 & 229.1 & 229.4 & \\ + %%%%%%%% & ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & 228.9 & \\ \hline - & ex FCI & 202.2 & 218.5 & 224.4 & ----- & \\ - \hline - & ex FCI+LDA & 218.0 & 226.8 & 229.1 & ----- & \\ - & ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & ----- & \\ - \hline - & ex FCI+PBE & 226.4 & 228.2 & 229.1 & ----- & \\ - & ex FCI+PBE -val & 228.0 & 228.2 & 229.1 & ----- & \\ + & ex FCI+PBE & 226.4 & 228.2 & 229.1 & 229.2 & \\ + %%%%%%%% & ex FCI+PBE-val & 228.0 & 228.2 & 229.1 & 228.9 & \\ \\ \end{tabular} \end{ruledtabular} @@ -585,15 +583,15 @@ Regarding the wave function chosen to define the local range-separation paramete \cline{3-6} Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.} \\ - \ce{O2} & exFCI & 105.3 & 114.6 & 118.0 &119.1 & 120.2\fnm[2] \\ + \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.2\fnm[2] \\ \hline - & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ - & exFCI+LDA-val & 112.4 & 118.5 & 120.2 & 120.3 & \\ + %%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ + & exFCI+LDA-val & 112.4 & 118.4 & ----- &----- & \\ + %%%%%%%%\hline + %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ + & exFCI+PBE-val & 117.2 & 119.4 & ----- &----- & \\ \hline - & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ - & exFCI+PBE -val & 117.2 & 119.4 & 120.4 &120.3 & \\ - \hline - & exFCI+PBE-on-top& 115.0 & 118.4 & 120.2 & & \\ + & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ \\ \ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\