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.

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Page last modified on June 14, 2011, at 03:27 PM

CFOUR is partially supported by the U.S. National Science Foundation.