Next: 39.2.3 Step-sizes for numerical Up: 39.2 Numerical gradients Previous: 39.2.1 Choice of coordinates

39.2.2 Numerical derivatives of a variable

Numerical derivatives of the value of a variable can be computed using

VARIABLE,name

The default is to compute the gradient of the current energy.



molpro@molpro.net
Sep 24, 2008