June 14, 2011, at 05:27 PM by-
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For variable definition see: Terms of reference.
June 10, 2011, at 04:52 AM by-
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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.