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43.9.5 Defining several optimizations

More than one optimization may be performed in the same CASVB deck, by the use of OPTIM keywords:

OPTIM[;...;FINOPTIM];

The subcommands may be any optimization declarations defined in this section, as well as any symmetry or constraints specifications described in section 43.10. Commands given as arguments to OPTIM will be particular to this optimization step, whereas commands specified outside will act as default definitions for all subsequent OPTIM keywords.

If only one optimization step is required, the OPTIM keyword need not be specified.

When only a machine-generated guess is available, CASVB will attempt to define a sequence of optimization steps chosen such as to maximize the likelihood of successful convergence and to minimize CPU usage. To override this behaviour, simply specify one or more OPTIM cards.


molpro@molpro.net 2017-12-12