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Pierre-Francois Loos 2019-04-06 20:27:44 +02:00
parent 5dd3ff59ba
commit 9055ee1ad2
6 changed files with 24 additions and 0 deletions
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3
Data/C2_CVXZ.dat Normal file
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exFCI 131.0 141.5 145.1 146.1 147.1
exFCI+LDA 141.4 146.7 147.8 147.6 147.1
exFCI+PBE 145.1 147.0 147.7 147.5 147.1

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Data/C2_VXZ.dat Normal file
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exFCI 132.0 140.3 143.6 144.7 145.7
exFCI+LDA 141.3 145.1 146.4 146.3 145.7
exFCI+PBE 145.7 145.7 146.3 146.2 145.7
CCSD(T) 129.2 139.1 143.0 144.2 145.4
CCSD(T)+LDA 139.1 143.7 145.9 145.9 145.4
CCSD(T)+PBE 142.8 144.2 145.9 145.8 145.4

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Data/N2_CVXZ.dat Normal file
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exFCI 202.2 218.5 224.4 226.6 228.8
exFCI+LDA 218.0 226.8 229.1 229.4 228.8
exFCI+PBE 226.4 228.2 229.1 229.2 228.8

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Data/N2_VXZ.dat Normal file
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exFCI 201.1 217.1 223.5 225.7 227.8
exFCI+LDA 217.9 225.9 228.0 228.6 227.8
exFCI+PBE 227.7 227.8 228.3 228.5 227.8
CCSD(T) 199.9 216.3 222.8 225.0 227.8
CCSD(T)+LDA 216.3 224.8 227.2 227.8 227.8
CCSD(T)+PBE 225.9 226.7 227.5 227.8 227.8

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Data/O2_VXZ.dat Normal file
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exFCI 105.2 114.5 118.0 119.1 120.0
exFCI+LDA 112.4 118.4 120.2 120.4 120.0
exFCI+PBE 117.2 119.4 120.3 120.4 120.0
CCSD(T) 103.9 113.6 117.1 118.6 120.0
CCSD(T)+LDA 110.6 117.2 119.2 119.8 120.0
CCSD(T)+PBE 115.1 118.0 119.3 119.8 120.0

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References/Gruneis_2017.pdf Normal file
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