It is possible to restart after the last finished
macro iteration in (MC)SCF, provided the SIRIUS.RST
file was saved. You will then at most
loose part of one macro iteration in case of system crashes, disks
running full, or other irregularities. In general the
only change needed to the wave function input is to add the
.RESTART keyword under
**WAVE FUNCTIONS. However, if the
original job was a multistep calculation involving e.g. SCF,
MP2 and MCSCF wave functions, restarting the MCSCF part requires the
removal of the "HF" and "MP2" keywords in the input
file. If the correct
two-electron integrals over molecular orbitals are available, you
can skip the integral transformation
in the beginning of the macro iteration by means
of the
.OLD TRANSFORMATION keyword under
*TRANSFORMATION. When resubmitting the job, you must make
sure that the correct SIRIUS.RST file is
made available to the job.
You can also use the restart feature if you find it desirable to converge the wave function sharper than specified in the original input. By default, SCF wave functions are converged to 1.0D-6 in the gradient norm, whereas MCSCF and CI wave functions are converged to 1.0D-5 in the gradient norm.