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Answer by Cody Aldaz for When should geometry relaxation not be performed?
Geometry optimization corresponds to a system in equilibrium. It is the "average" position of a molecule vibrating in a well. However, there are many cases where the system is "non-equilibrium" which...
View ArticleWhen should geometry relaxation not be performed?
My understanding is that geometry relaxation (i.e. letting the nuclei follow the force gradients of the PES until they reach local minima) should usually be performed in order to get the correct...
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