srDFT_G2/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ

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2018-12-19 11:48:30 +01:00
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0604067415 -0.0625068703
0.000001 0.000001 -0.0604687973 -0.0627099244