41.1 Options

manual quickstart instguide update basis

Next: 41.1.1 Options to select Up: 41 GEOMETRY OPTIMIZATION (OPTG) Previous: 41 GEOMETRY OPTIMIZATION (OPTG) Contents Index

41.1 Options

Most parameters can be given as options on the OPTG command line, as described in this section. Alternatively, directives can be used, which will be described in section 41.2.

Subsections

41.1.1 Options to select the wavefunction and energy to be optimized
41.1.2 Options for optimization methods
41.1.3 Options to modify convergence criteria
41.1.4 Options to specify the optimization space
41.1.5 Options to specify the optimization coordinates
41.1.6 Options for numerical gradients
41.1.7 Options for computing Hessians
41.1.8 Miscellaneous options:

molpro@molpro.net 2010-07-28