ChemShell Tutorial |
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The ChemShell zmatrix object stores data pertaining to a mixed z-matrix/cartesian definition of a molecular structure. It may store both z-matrix information only or cartesian information only, or contain a mixture of the two. Some degrees of freedom may be defined symbolically, and a single symbol can control a number of internal coordinates. Symbolic coordinates can be "constant" or "variable" and geometry optimisations will only allow the variables to change.
A zmatrix object is generated by the command z_create.