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quantum-chemistry

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obriente
obriente commented Jul 30, 2020

To get this codebase up to standard, we need to add type hints. At the very least, perhaps we should start insisting that all new code has type hints added, but moreover we need to add typing to the code that currently exists.

This is a pretty large project, but luckily it can be done incrementally - I believe at this point it's a stretch goal for v1, if anyone wants to help it would be much ap

xtb
andersx
andersx commented Oct 12, 2020

Hi!

I am trying to get the reduced masses from a Hessian calculation at the GFN1-xTB level. I get vastly different valuies compared to using the qcore implementation of the same method. The frequencies and normal modes are in good agreement, however. Comparing to a reference B3LYP/6-31G(d) calculation I had, the value form the xtb implementation also differs substantially, so I think that `

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