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All response calculations require a complete set of converged
(occupied and virtual) SCF MOs. It is strongly recommended to use
well converged MOs, since the error in the ground-state
wavefunction enters linearly in all response properties. Thus, before
starting escf or egrad, specify the keywords
control, perform a dscf statistics run, if semi-direct
integral processing is to be used (see Chapter 3.1), and
(re-)run dscf or ridft,
The above tight convergence criteria are also recommended for excited
state geometry optimizations.
- dscf > dscf.out &
- ridft > ridft.out &
- in case of RI-J.