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Updated Tutorial (markdown)

Thomas Applencourt 2017-05-08 17:11:27 -05:00
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Tutorial.md

@ -77,12 +77,13 @@ Then run the SCF
The expected SCF energy is -92.8832967. The expected SCF energy is -92.8832967.
We want to run the selected Full-CI calculation in the valence only. For this, we will use the ``qp_set_mo_class`` utility. The options are We want to run the selected Full-CI calculation in the valence only. For this, we will use the ``qp_set_mo_class`` utility. The options are
```
-act range Range of active orbitals -act range Range of active orbitals
-core range Range of core orbitals -core range Range of core orbitals
-del range Range of deleted orbitals -del range Range of deleted orbitals
-inact range Range of inactive orbitals -inact range Range of inactive orbitals
-virt range Range of virtual orbitals -virt range Range of virtual orbitals
```
We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active :: We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active ::
``` ```