exercises:2016_uzh_cmest:geometry_optimization
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exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:16] – [3. Step: Optimizing the geometry with alternative geometry] tmueller | exercises:2016_uzh_cmest:geometry_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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MAX_SCF 300 | MAX_SCF 300 | ||
&END SCF | &END SCF | ||
- | & | + | & |
& | & | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
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&GLOBAL | &GLOBAL | ||
PROJECT ethane1_opt | PROJECT ethane1_opt | ||
- | RUN_TYPE | + | RUN_TYPE |
PRINT_LEVEL MEDIUM | PRINT_LEVEL MEDIUM | ||
&END GLOBAL | &END GLOBAL |
exercises/2016_uzh_cmest/geometry_optimization.1476271019.txt.gz · Last modified: 2020/08/21 10:15 (external edit)