Slide 12 of 17
Jaguar performs geometry optimizations leading to either minimum energy or transition state structures. Many advanced optimization techniques are available to tackle hard-to-converge cases and to improve the search for transition states, such as Hessian refinement, trust radius adjustments, etc.
Jaguar will automatically generate redundant internal coordinates based on the input structure.
Internal coordinates, such as bond lengths and bond angles can be held fixed during an optimization. Furthermore, individual atoms can also be fixed in space during an optimization.
Geometry optimizations can be done in gas phase or in solution. Solvated geometry optimization calculations can optionally begin with gas phase optmization of the initial geometry.