exercises:2016_uzh_cmest:geometry_optimization
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exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:15] – [1. Step: Single point energy calculation with separate coordinate file] tmueller | exercises:2016_uzh_cmest:geometry_optimization [2016/10/20 15:53] – [1. Step: Single point energy calculation with separate coordinate file] tmueller | ||
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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 | ||
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- | ===== 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 '' | ||
Line 203: | Line 203: | ||
</ | </ | ||
- | Open this new XYZ file again with VMD, choose an appropriate drawing method (// | + | Open this new XYZ file again with VMD, choose an appropriate drawing method (// |
{{ vmd_play.png |}} | {{ vmd_play.png |}} | ||
exercises/2016_uzh_cmest/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1