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16.9.6 Interpolation

IPOL,iptyp,ipnit,ipstep,maxdis

This command controls iterative subspace interpolation. iptyp can be:

DIIS
direct inversion of the iterative subspace. This is the default and usually yields fast and stable convergence.
KAIN
Krylov-subspace accelerated inexact newton. A method similar to DIIS.
NONE
No interpolation.
$ipnit$ is the number of the iteration in which the interpolation starts (default: as soon as possible). ipstep is the iteration increment between interpolations (default: 1, i.e., every iteration). maxdis is the maximum dimension of the DIIS matrix (default 10). iptyp and maxdis can also be set as options. E.g.,

{rhf,maxdis=20,iptyp='DIIS'; shift,-1.0,-0.5}



molpro@molpro.net 2016-05-22