20.2.10 Defining state numbers


nstate is the number of states treated simultaneously; nroot(i) are the root numbers to be calculated. These apply to the order of the states in the initial internal CI. If not specified, nroot(i)=$i$. Note that it is possible to leave out states, i.e.,

STATE,1,2;    ! calculates second state
STATE,2,1,3;  ! calculates first and third state
All states specified must be reasonably described by the internal configuration space. It is possible to have different convergence thresholds for each state (see ACCU card). It is also possible not to converge some lower roots which are included in the list nroot(i) (see REFSTATE card). For examples, see REFSTATE card.

molpro@molpro.net 2019-04-23