exercises:2016_uzh_cmest:geometry_optimization
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exercises:2016_uzh_cmest:geometry_optimization [2016/10/19 12:04] – [2. Step: Optimizing the geometry] 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 | ||
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& | & | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL |
exercises/2016_uzh_cmest/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1