Name
QCSCF — Explicitly invoke quadratically convergent SCF procedure.
Description
A new quadratically convergent SCF algorithm has been added. The QCSCF method can either
be used immediately if called by the QCSCF keyword, or will be automatically invoked if the
energy does not decrease quickly enough. The converger is based on MO rotations by exponential
transformation, rational functional approximation, and a search for λ by a Davidson-like
diagonalization. Control of the stepsize is exercised to ensure a decrease in energy at each
cycle.
