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exercises:2018_ethz_mmm:ethanol_2018

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exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 15:18] – dpasseroneexercises:2018_ethz_mmm:ethanol_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
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       &KIND O                                      ! potential and basis for O        &KIND O                                      ! potential and basis for O 
-         BASIS_SET +         BASIS_SET _MYBASIS_
          POTENTIAL ALL          POTENTIAL ALL
          &POTENTIAL          &POTENTIAL
Line 116: Line 116:
 For example,  For example, 
 <code> <code>
-m_replace _MYBASIS_ '6-31G*' < h2o_template.inp > h2o_BASIS1.out+m_replace _MYBASIS_ '6-31G*' < h2o_template.inp > h2o_BASIS1.inp
 </code> </code>
 (note: **use the quote, because the star is a bash special character!!!**) (note: **use the quote, because the star is a bash special character!!!**)
 The command to launch the job is The command to launch the job is
-<note important> cp2k.ssmp -i myinput.inp > myoutput.inp </note>+<note important> cp2k.ssmp -i h2o_BASIS1.inp > h2o_BASIS1.out </note>
 In the ''*.out'' files you can look for the final energies by the following command: In the ''*.out'' files you can look for the final energies by the following command:
 <note important>> grep 'ENERGY|' myoutput.out </note>. <note important>> grep 'ENERGY|' myoutput.out </note>.
exercises/2018_ethz_mmm/ethanol_2018.1521818323.txt.gz · Last modified: (external edit)