45.3 Saving the gradient in a variables

If the directive

VARSAV

is given, the gradient is saved in variables GRADX, GRADY, GRADZ. GRADX(n) is the derivative with respect to $x$ for the $n$-th atom. The atoms are in the order as printed. This order can be different from the order in the input z-matrix, since the centres are reordered so that all atoms of the same type follow each other.



molpro@molpro.net 2018-10-21