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exercises:2014_ethz_mmm:reaction_energy

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exercise:reaction_energy [2014/03/27 13:39] – typo oschuettexercise:2014_ethz_mmm:reaction_energy [2014/10/15 12:42] – exercise:reaction_energy renamed to exercise:2014_ethz_mmm:reaction_energy oschuett
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     &CELL     &CELL
       ABC 10 10 10       ABC 10 10 10
-      PERIODIC NONE              ! Non periodic calculations. That's why the POISSON scetion is needed +      PERIODIC NONE              ! Non periodic calculations. That's why the POISSON section is needed 
     &END CELL     &END CELL
     &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules     &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
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   * CO2   * CO2
   * O2 TRIPLET    * O2 TRIPLET 
-<note tip> Atomic coordinates for all the moelcules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>+<note tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>
 <note important>Remember that the O2 ground state is a triplet state, with non paired electrons. <note important>Remember that the O2 ground state is a triplet state, with non paired electrons.
  MULTIPLICITY=2S+1=3. </note>  MULTIPLICITY=2S+1=3. </note>
exercises/2014_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1