Knowledge Base

Article ID: 1770 - Last Modified: March 15, 2013

When I run a single point calculation on the output from my geometry optimization the properties are different. Why is this?

Whenever you change a Jaguar or QSite restart file from a geometry optimization into the input file for a single point calculation you are also changing the internal accuracy settings, cutoffs, and convergence criteria. This can result in the properties from the single point calculation differing from those calculated in the geometry optimization.

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