19.8.3 Maximum number of iterations


maxit is maximum number of iterations (default 20). If the calculation does not converge in the default number of iterations, you should first think about the reason before increasing the limit. In most cases the choice of active orbitals or of the optimized states is not appropriate (see introduction of MULTI). The maximum allowed value of maxit is 40. If the calculation has not converged in this number of iterations, it is likely that the active space is not reasonable. Note: slow convergence can occur in RASSCF calculations if single excitations into weakly occupied orbitals are present. These should be eliminated using

RESTRICT,-1,-1,orbital list

molpro@molpro.net 2018-12-16