19.4 Defining the configuration space

By default, the program generates a complete configuration set (CAS) in the active space. The full space may be restricted to a certain occupation pattern using the RESTRICT option. Alternatively, configurations may be selected from the wavefunction of a previous calculation using SELECT, or explicitly specified on CON cards. Note that this program only allows to select or specify orbital configurations. For each orbital configuration, all spin couplings are always included. Possible RESTRICT, SELECT and CON cards must immediately follow the WF card which defines the corresponding state symmetry.

Subsections

molpro@molpro.net 2018-10-21