Article ID: 1208 - Last Modified: April 7, 2011
Why are the gradients in a Jaguar optimization sometimes calculated numerically?
Jaguar calculates gradients numerically if the basis set has functions for which analytic gradients are not available. Jaguar has supported analytic gradients for up to f functions since Jaguar 6.0. Earlier versions do not support analytic gradients for f functions.
Keywords: geometry optimization, numeric gradients
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