exercises:2016_uzh_cmest:geometry_optimization
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exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:16] – [4. Step: Visualize the geometry optimization] 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 | ||
Line 113: | Line 113: | ||
&GLOBAL | &GLOBAL | ||
PROJECT ethane1_opt | PROJECT ethane1_opt | ||
- | RUN_TYPE | + | RUN_TYPE |
PRINT_LEVEL MEDIUM | PRINT_LEVEL MEDIUM | ||
&END GLOBAL | &END GLOBAL | ||
Line 170: | Line 170: | ||
- | ===== 3. Step: Optimizing the geometry with alternative geometry ===== | + | ===== 3. Step: Optimizing the geometry with an alternative geometry ===== |
Now change the used coordinate file to '' | Now change the used coordinate file to '' |
exercises/2016_uzh_cmest/geometry_optimization.1476270993.txt.gz · Last modified: 2020/08/21 10:15 (external edit)