exercises:2015_ethz_mmm:hfx_h2ion
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 [2015/05/07 12:43] – [Input File] sclelia | ||
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& | & | ||
&PBE | &PBE | ||
- | SCALE_X 0.58 ! amount of PBE eXchange (vary consistently with the HF/ | + | SCALE_X 0.5 ! amount of PBE eXchange (vary consistently with the HF/ |
- | SCALE_C 1.0 ! amount of PBE Correlation | + | SCALE_C 1.0 ! amount of PBE Correlation. DO NOT VARY!!!!!! |
&END | &END | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
&HF | &HF | ||
- | FRACTION 0.42 ! amount of HF eXchange (vary consistently with PBE/ | + | FRACTION 0.5 ! amount of HF eXchange (vary consistently with PBE/ |
& | & | ||
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