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entered data for N2 at CCSD(T) level for vdz and vtz

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eginer 2019-03-28 16:45:38 +01:00
parent 694a342953
commit bfffa331cb
3 changed files with 9 additions and 68 deletions
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68
Big_data/Large_core/vdz/data_CC_vtz_g09
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@ -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

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Manuscript/G2-srDFT.pdf
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9
Manuscript/G2-srDFT.tex
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@ -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 & \\