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Excited states

Anthony Scemama 2017-12-18 12:26:56 +01:00
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Excited-states.md Normal file

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It is possible to run excited states calculations with the quantum package.
To do this, set the `n_states` variable in the `Determinants` section to the
number of requested states.
The selection criterion will be the maximum of the selection criteria for each state.
To produce state-average natural orbitals, run
```
qp_run save_natorb file.ezfio
```
The MOs will be replaced, so the two-electron integrals and the wave function are invalidated as well.

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Home.mediawiki

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* [[Installation instructions]] * [[Installation instructions]]
* [[Installation behind a firewall]] * [[Installation behind a firewall]]
* [[Tutorial]] * [[Tutorial]]
* [[Excited states]]
For programmers: For programmers: