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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

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