diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index b794092..68b9f7b 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 a7ef2c9..24ef010 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -486,16 +486,16 @@ Regarding the wave function chosen to define the local range-separation paramete \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 & \\ + & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ \hline - & exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ - & exFCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\ + & 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 - & exFCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ - & exFCI+PBE -val & 147.4 & 146.1 & 146.4 & 145.9 & \\ + & 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 & \\ +%%%%%%%% & 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 & \\ \\ \cline{3-6} & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ } @@ -510,52 +510,53 @@ Regarding the wave function chosen to define the local range-separation paramete & 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-FCI & 131.0 & 141.5 & 145.1 & ----- & \\ \hline - & ex FCI+LDA & 141.4 & 146.7 & 147.8 & ----- & \\ - & ex FCI+LDA-val & 141.8 & 146.6 & 147.7 & ----- & \\ + & ex FCI & 131.0 & 141.5 & 145.1 & 146.1 & \\ \hline - & ex FCI+PBE & 145.1 & 147.0 & 147.7 & ----- & \\ - & ex FCI+PBE -val & 145.7 & 147.0 & 147.6 & ----- & \\ + & ex FCI+LDA & 141.4 & 146.7 & 147.8 & 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 & \\ \\ \\ & & \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{Exp.} + Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Ref} \\ \\ - \ce{N2} & exFCI & 200.9 & 217.1 & 223.5 & 225.7 & 228.5\fnm[2] \\ + \ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 228.5 \\ \\ \hline - & exFCI+LDA & 216.3 & 223.1 & 227.9 & 227.9 & \\ - & exFCI+LDA-val & 217.8 & 225.9 & 228.1 & 228.5 & \\ + & ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\ + & ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\ \hline - & exFCI+PBE & 225.3 & 225.6 & 228.2 & 227.9 & \\ - & exFCI+PBE -val & 227.6 & 227.8 & 228.4 & 228.5 & \\ + & 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 & \\ \hline - & 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 & \\ +%%%%%%%% & 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{ } \\ \\ - & ex (FC)FCI & 201.6 & 217.9 & 223.7 & 226.0 & \\ + & ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & \\ \hline - & ex (FC)FCI+LDA & 217.4 & 226.2 & 228.4 & 228.7 & \\ - & ex (FC)FCI+LDA-val & 218.7 & 226.3 & 228.5 & 228.7 & \\ + & 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 & 228.6 & \\ - & ex (FC)FCI+PBE -val & 228.0 & 227.8 & 228.5 & 228.6 & \\ + & 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 FCI & 202.0 & 218.5 & 224.3 & 227.1 & \\ + & ex FCI & 202.2 & 218.5 & 224.4 & ----- & \\ \hline - & ex FCI+LDA & 217.8 & 226.8 & 229.0 & 229.9 & \\ - & ex FCI+LDA-val & 218.8 & 226.9 & 229.0 & 229.9 & \\ + & ex FCI+LDA & 218.0 & 226.8 & 229.1 & ----- & \\ + & ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & ----- & \\ \hline - & ex FCI+PBE & 226.2 & 228.2 & 229.0 & 229.3 & \\ - & ex FCI+PBE -val & 227.8 & 228.2 & 229.0 & 229.2 & \\ + & ex FCI+PBE & 226.4 & 228.2 & 229.1 & ----- & \\ + & ex FCI+PBE -val & 228.0 & 228.2 & 229.1 & ----- & \\ \\ \end{tabular} \end{ruledtabular}