From Cfour

Main: GRADIENT

GRADIENT

This record contains the Cartesian gradient. The entries are ordered $\partial E/\partial x$, $\partial E/\partial y$, $\partial E/\partial z$, atom-by-atom. The atoms follow the computational order.

Data type: integer. Dimension: 3*NATOMS. Written by: xvdint.

For variable definition see: Terms of reference.

Retrieved from http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.GRADIENT
Page last modified on June 14, 2011, at 05:27 PM