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MAP 2 ZMAT

MAP2ZMAT Maps atomic centers from the computational ordering to the ZMAT ordering. If $i$ is a computational center, MAP2ZMAT($i$) is the number of the same center in the ZMAT file.

Data type: integer. Dimension: NAtoms. Written by: xvmol2ja.

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Page last modified on June 10, 2011, at 02:58 AM
CFOUR is partially supported by the U.S. National Science Foundation.