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Pierre-Francois Loos 2023-07-30 22:19:43 +02:00 committed by GitHub
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@ -117,7 +117,7 @@ For example, if you want to run a calculation on water using the cc-pvdz basis s
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
``` ```
QuAcK runs calculations in its own directory which is quite unusual but it can be easily modified to run calculations elsewhere. QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it can be easily modified to run calculations elsewhere.
You just have to make sure that QuAcK reads/writes the integrals and molecular information at the right spot. You just have to make sure that QuAcK reads/writes the integrals and molecular information at the right spot.
<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" /> <img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />