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interfragment polyatomic linears #50

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psi-rking opened this issue Jul 23, 2020 · 0 comments
Open

interfragment polyatomic linears #50

psi-rking opened this issue Jul 23, 2020 · 0 comments

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@psi-rking
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Debug, check, test if interfragment optimizations work for linear molecules. Note that detection of linearity must lead to the omission of some coordinates, so that a full optimization might not occur. So if the user desires a final non-linear structure, it would be better to either 1) start with a bent structure; or 2) use a supermolecule approach.

Good tests would be acetylene dimer, and acetylene+water.

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