Differences

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--- exercises:2015_ethz_mmm:hfx_h2ion [2015/02/06 17:49] – external edit 127.0.0.1
+++ exercises:2015_ethz_mmm:hfx_h2ion [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 48: / Line 48: @@
       &XC_FUNCTIONAL
         &PBE
-          SCALE_X 0.58   ! amount of PBE eXchange (vary consistently with the HF/FRACTION)
+          SCALE_X 0.5   ! amount of PBE eXchange (vary consistently with the HF/FRACTION)
-          SCALE_C 1.0    ! amount of PBE Correlation
+          SCALE_C 1.0    ! amount of PBE Correlation. DO NOT VARY!!!!!!
         &END
       &END XC_FUNCTIONAL
       &HF
-        FRACTION 0.42    ! amount of HF eXchange (vary consistently with PBE/SCALE_X)
+        FRACTION 0.5    ! amount of HF eXchange (vary consistently with PBE/SCALE_X)
         &SCREENING
           EPS_SCHWARZ 1.0E-10