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exercises:2015_ethz_mmm:hfx_h2ion

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exercises:2015_ethz_mmm:hfx_h2ion [2015/02/06 17:49] – external edit 127.0.0.1exercises:2015_ethz_mmm:hfx_h2ion [2015/05/07 10:26] – sclelia
Line 48: Line 48:
       &XC_FUNCTIONAL       &XC_FUNCTIONAL
         &PBE         &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
         &END         &END
       &END XC_FUNCTIONAL       &END XC_FUNCTIONAL
       &HF       &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         &SCREENING
           EPS_SCHWARZ 1.0E-10           EPS_SCHWARZ 1.0E-10
exercises/2015_ethz_mmm/hfx_h2ion.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1