How do I perform a coordinate scan in Jaguar?

Jaguar can scan up to 5 coordinates in a single job. The coordinates can be Cartesian coordinates or they can be distances, angles or dihedrals. To perform a scan, you can either define the coordinates to be scanned by selecting them in Maestro, or you can define them explicitly in the zvar section of the input file. To scan coordinates that are not in the Z matrix, you can define them in a coord section (see Section 4.4.2 of the Jaguar User Manual

At each value of a variable that is scanned, if you want the rest of the coordinates to be optimized, add igeopt=1 to the gen section. This is called a "relaxed potential energy surface scan" or a "partial geometry optimization". If you want all other coordinates to be kept frozen, then do not include igeopt=1 in the gen section.

For information on setting variables and on coordinate scans, see the Jaguar User Manual.

Keywords: coordinates, Jaguar

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