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This record contains the Hessian matrix. The ordering is $F_{1x1x}, F_{1x1y}, F_{1x1z}, F_{1x2x} \cdots F_{nx1x}, F_{nx1y} \cdots$. Atoms follow the computational order. The record is written by xvdint and xcphf.

Data type: integer. Dimension: 9*NATOMS*NATOMS. Written by: see above.

For variable definition see: Terms of reference.

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Page last modified on June 14, 2011, at 03:28 PM
CFOUR is partially supported by the U.S. National Science Foundation.