33.2 Geometry optimization

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33.2 Geometry optimization

It is possible to invoke the geometry optimization program in two ways: Automatic geometry Optimization using the OPTG command or taking a single optimization step using OPT. Normally, geometry optimizations should be done using the OPTG command. This calls OPT and all other necessary programs automatically.

Subsections

33.2.1 Geometry optimization step (OPT)
33.2.2 Automatic geometry optimization (OPTG)
33.2.3 Selecting the optimization method (METHOD)
33.2.4 Defining active geometry parameters (ACTIVE)
33.2.5 Defining inactive geometry parameters (INACTIVE)
33.2.6 Saving optimization information (SAVE)
33.2.7 Restarting a geometry optimization (START)
33.2.8 Approximating hessian matrix elements (HESSIAN)
33.2.9 Transition state (saddle point) optimization (ROOT)
33.2.10 Conical Intersection optimization (CONICAL)
33.2.11 Setting a maximum step size (STEP)
33.2.12 Number of point used in hessian update (UPDATE)
33.2.13 Redefining the trust ratio (TRUST)
33.2.14 Setting a cut parameter (CUT)
33.2.15 Line searching (LINESEARCH)
33.2.16 Coordinate system (COORD)
33.2.17 Numerical gradients (NUMERICAL)
33.2.18 Numerical Hessian (NUMHES)
33.2.19 Hessian starting guess from a frequency calculation (HSTART)
33.2.20 Reaction Path Following options (OPTION)
33.2.21 Optimizing energy variables (VARIABLE)
33.2.22 Optimizing counterpose corrected energies
33.2.23 Printing options (PRINT)

P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000