exercises:2014_ethz_mmm:mo_ethene
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
| exercise:2014_ethz_mmm:mo_ethene [2014/10/15 12:41] – exercise:mo_ethene renamed to exercise:2014_ethz_mmm:mo_ethene oschuett | exercise:2014_ethz_mmm:mo_ethene [2014/10/15 13:38] – oschuett | ||
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| Line 4: | Line 4: | ||
| ==== 1. Step ==== | ==== 1. Step ==== | ||
| Run a calculation with the following (commented) input file. \\ | Run a calculation with the following (commented) input file. \\ | ||
| - | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[exercise:basis_sets|Basis Sets]] | + | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[basis_sets|Basis Sets]] |
| <code - ethene.inp > | <code - ethene.inp > | ||
| Line 172: | Line 172: | ||
| What you get should look similar to this: | What you get should look similar to this: | ||
| - | {{ :exercise:ethene_pi_orbital.png |}} | + | {{ ethene_pi_orbital.png |}} |
| ==== Questions ==== | ==== Questions ==== | ||
exercises/2014_ethz_mmm/mo_ethene.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1