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Improve user-friendliness and defaults for scaling constraints

Open ajmedford opened this issue 10 years ago • 0 comments

Scaling constraint defaults often lead to unstable results (e.g. trying to scale a transition-state with a gas-phase energy). The code needs a more consistent way of accepting various scaling strategies, along with better error-checking to warn users when they are doing something that is likely to be unphysical.

ajmedford avatar Oct 14 '14 17:10 ajmedford