diff --git a/Big_data/Large_core/vdz/data_CC_vtz_g09 b/Big_data/Large_core/vdz/data_CC_vtz_g09 deleted file mode 100644 index 94978ad..0000000 --- a/Big_data/Large_core/vdz/data_CC_vtz_g09 +++ /dev/null @@ -1,68 +0,0 @@ -Be -0.14618427014D+02 -BeH -0.15195686182D+02 -C -0.37780672288D+02 -C2H2 -0.77187424777D+02 -C2H4 -0.78438651809D+02 -C2H6 -0.79674403076D+02 -CH -0.38410308029D+02 -CH2_1A1 -0.39061274557D+02 -CH2_3B1 -0.39077790529D+02 -CH3 -0.39760940464D+02 -CH3Cl -0.49956590421D+03 -CH4 -0.40438079050D+02 -CN -0.92567381680D+02 -CO -0.11315552855D+03 -CO2 -0.18832717173D+03 -CS -0.43569269106D+03 -Cl -0.45967175706D+03 -Cl2 -0.91942662216D+03 -ClF -0.55937982069D+03 -ClO -0.53473433032D+03 -F -0.99620306531D+02 -F2 -0.19929566025D+03 -H -0.499809811302 -H2CO -0.11433367415D+03 -H2O -0.76332201440D+02 -H2O2 -0.15135850867D+03 -H2S -0.39893538128D+03 -H3COH -0.11555070830D+03 -H3CSH -0.43816891028D+03 -HCN -0.93275068419D+02 -HCO -0.11368404050D+03 -HCl -0.46033719189D+03 -HF -0.10033835076D+03 -HOCl -0.53539466875D+03 -Li -7.43267885824 -Li2 -0.14903171909D+02 -LiF -0.10726353496D+03 -LiH -0.80223156578D+01 -Mg -0.19964707698D+03 -N -0.54514566274D+02 -N2 -0.10937387164D+03 -N2H4 -0.11169862476D+03 -NH -0.55140575957D+02 -NH2 -0.55793569123D+02 -NH3 -0.56473175905D+02 -NO -0.12971694091D+03 -Na -161.857995939 -Na2 -0.32374184885D+03 -NaCl -0.62167841032D+03 -O -0.74973856232D+02 -O2 -0.15012866633D+03 -OH -0.75637659905D+02 -P -0.34082095217D+03 -P2 -0.68180706100D+03 -PH2 -0.34205649591D+03 -PH3 -0.34269244896D+03 -S -0.39765326254D+03 -S2 -0.79545520243D+03 -SO -0.47280969666D+03 -SO2 -0.54797085254D+03 -Si -0.28893303775D+03 -Si2 -0.57797799428D+03 -Si2H6 -0.58169482092D+03 -SiH2_1A1 -0.29017069717D+03 -SiH2_3B1 -0.29013876207D+03 -SiH3 -0.29078647253D+03 -SiH4 -0.29143734995D+03 -SiO -0.36419480876D+03 diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index 18a3b9f..953bd39 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 3fa5ed9..8038b05 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -528,6 +528,15 @@ Regarding the wave function chosen to define the local range-separation paramete \\ \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 & \\