Difference between revisions of "Solution LAB2 guanine 5"
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(Created page with "* Back to the previous page: Electronic properties of isolated molecules#Exercise 5 *To relax reactants and products you can use a template file you can find in ./LAB_2/t...") |
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*To relax reactants and products you can use a template file you can find in ./LAB_2/test_molecules/scf_@mol@_relax.in | *To relax reactants and products you can use a template file you can find in ./LAB_2/test_molecules/scf_@mol@_relax.in | ||
| + | *A special care need to be paid for the O<sub>2</sub> molecule as the ground state is a triplet | ||
Revision as of 22:56, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise 5
- To relax reactants and products you can use a template file you can find in ./LAB_2/test_molecules/scf_@mol@_relax.in
- A special care need to be paid for the O2 molecule as the ground state is a triplet