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edoapra 2022-02-10 14:53:00 -08:00
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commit b19a88836f
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2 changed files with 265 additions and 277 deletions
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QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw
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@ -3,7 +3,7 @@ start he2p_wb97
charge +1
#table XI of doi:10.1063/1.2834918
#De=E(X)+E(X+)−E(X2+,Re)
# De = E_X plus E_Xp minus E_X2p,re
#aqz: 627.51*(5.013221096134-1.996190983271-2.902521085929)=71.855
#atz: 627.51*(5.012259194211-1.995410367049-2.902074114773)=72.022

540
QA/tests/dft_he2p_wb97/dft_he2p_wb97.out
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