Can I perform NBO calculations with QSite, or are they only available with Jaguar ?

We only support NBO calculations with Jaguar. QSite involves cutting structures and making intra-molecular approximations that make NBO calculations difficult. However, if your QM region is a complete entity, e.g. a ligand or water molecule, then you can run an NBO calculation by adding the line

&nbo &

to the QSite input file and submitting the calculation from the command line.

Keywords: NBO, QSite, frozen orbital, hydrogen caps

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