Chapter 3: Running Jaguar From Maestro .....................................................23
3.1 Sample Calculation ............................................................................................23
3.2 Molecular Structure Input ..................................................................................26
3.2.1 Entering or Editing a Geometry Using the GUI.....................................26
3.2.2 Cartesian Format for Geometry Input ....................................................28
3.2.3 Variables in Cartesian Input ...................................................................28
3.2.4 Constraining Cartesian Coordinates.......................................................29
3.2.5 Z-Matrix Format for Geometry Input.....................................................29
3.2.6 Variables and Dummy Atoms in Z-Matrix Input ...................................31
3.2.7 Constraining Z-Matrix Bond Lengths or Angles ...................................32
3.2.8 Counterpoise Calculations .....................................................................32
3.2.9 Specifying Coordinates for Hessian Reļ¬nement ...................................32
3.3 Charge and Multiplicity (State) .........................................................................33
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