19.5 Convergence thresholds

As for the print options, there are global and local thresholds, specified using
the `gthresh` and `thresh` directives, respectively. Here we only mention some
useful global thresholds (default values are shown).

gthresh,energy=1.d-6 !convergence threshold for energy. !This affects all iterative methods gthresh,orbital=1.d-5 !convergence threshold for orbitals. !This affects scf only gthresh,step=1.d-3 !convergence threshold for orbital rotations !This affects mcscf only gthresh,gradient=1.d-2 !convergence threshold for gradient with respect to !orbital rotations. This affects mcscf only gthresh,civec=1.d-5 !convergence threshold for ci-coefficients in ci and ccsd. gthresh,optgrad=3.d-4 !threshold for gradient in geometry optimizations gthresh,optenerg=1.d-6 !threshold for energy in geometry optimizations gthresh,twoint=1.d-11 !Threshold for neglect of small 2-electron integrals gthresh,compress=1.d-11 !Accuracy of integral compression (depends on twoint) gthresh,printci=0.05 !print all ci-coefficients larger than 0.05 gthresh,punchci=0.05 !write all ci-coefficients larger than 0.05 to the punch file

Note that the energy threshold also affects the defaults for some
other thresholds such as `orbital`, `step`, and
`civec`, and therefore it is normally sufficient to lower the energy threshold
if high accuracy is needed.

Any number of thresholds can be specified on a single `gthresh` directive, e.g.,

`gthresh,energy=1.d-8,printci=0.03`

molpro@molpro.net 2018-09-21