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17.1.3 Options for convergence acceleration methods (DIIS)

For more details, see IPOL directive.

IPTYP=iptyp
Interpolation type (default DIIS, see IPOL directive).
IPNIT|DIIS_START=ipnit
First iteration for DIIS interpolation.
IPSTEP|DIIS_STEP=ipstep
Iteration increment for DIIS interpolation.
MAXDIS|MAXDIIS=maxdis
Max number of Fock matrices used in DIIS interpolation (default 10).



molpro@molpro.net
Sep 24, 2008