QMD Properties

From NWChem

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Thanks Niri.

Looking forward to have this in a forthcoming version. Your workaround is ok, but extremely expensive computation-wise, as it requires all the ES calculations to run twice.

For the time being I'll stick to a wrapper script for providing the MD part and NwChem will be used as the ESS engine providing energy, gradients and the necessary properties.

Cheers!


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