The Z-matrix Editor allows Z-matrix coordinates to be either optimized (O) or fixed (F) during a geometry optimization calculation. However, there may be instances where one desires to hold some coordinates fixed while optimizing the other coordinates, eg, to speed up the calculation, to optimize the geometry in successive stages, or because some aspects are defined by other constraints. Normally all coordinates optimized during a geometry optimization calculation. Then define coordinates in terms of atoms ABOVE them in the Z-matrix.įixing Coordinates During a Geometry Optimization If an atom is added or deleted, a new default Z-matrix is generated, and previous Z-matrix edits are discarded.Ītoms can only reference previously defined atoms in a Z-matrix. Scan details are specified at the bottom of the editor. Use the drop-down box next to each coordinate.
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