46.1.1 Options to select the wavefunction and energy to be optimized

By default, the last computed energy is optimized, and all commands on which the last energy calculation depends are automatically executed. For certain purposes, e.g., optimization of counter-poise corrected energies or Davidson corrected energies, the following options can be used to alter the default behaviour.

`STARTCMD`=*command*- Specifies a start command. In each geometry optimization step all input beginning
with
*command*to the current`OPTG`is processed. This input must not include numerical gradient or Hessian calculations. If numerical gradients are needed, these will be computed for the final energy (or specified variable) by`OPTG`. It is assumed that these commands have been executed before entering the`OPTG`program. `PROC`=*procname*- specifies a procedure to be executed in each geometry optimization step. This must define a complete energy calculation (orbital optimization and correlation treatment), and must not include numerical gradient of Hessian calculations (numerical gradients will be computed automatically for the optimized energy or variable). However, the procedure can include the calculation of analytical gradients, for instance for counter-poise corrected optimizations in which a linear combination of several gradient calculations is needed.
`VARIABLE`=*varname*- Optimize the value of variable
*varname*. This implies numerical gradients.

molpro@molpro.net 2018-12-15