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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
SCFBOOST — Additional cycles for final convergence of wavefunction.
SCFBOOST=n
When a wavefunction is nearly converged, the SCF may enter a “boost” mode to ultimately converge it. In “boost” mode, the change in energy is round-off dominated, but the density matrix may evolve significantly. By default, up to 3 SCF cycles are used in “boost” mode. Using this keyword, the number of “boost” cycles is set to n. SCFBOOST replaces the obsolete keyword BOOST in AMPAC 8.
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| SCALE |  |
SCFCI |