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19.8.5 Special optimization parameters

The following parameters can also be given as options on the MULTI command line.

STEP,radius,trust1,tfac1,trust2,tfac2;

Special parameters for augmented hessian method. For experts only!

GOPER,igop;

Use G-operator technique in microiterations (Default). If igop.lt.0 do not use G-operators.

COPT,ciacc,copvar,maxci,cishft,icimax,icimx1,icimx2,icstrt,icstep;

Special parameters for the direct CI method. For experts only!

ciacc
grad threshold for CI diagonalization
copvar
start threshold for CI-optimization
maxci
max. number of CI-optimizations per microiteration
cishft
denominator shift for q-space
icimax
max. number of CI-optimizations in first macroiteration
icimx1
max. number of CI-optimizations in second and subsequent iterations
icimx2
max. number of CI-optimizations in internal absorption step
icstrt
first microiteration with CI-optimization
icstep
microiteration increment between CI-optimizations
INTOPT,maxito,maxitc,maxrep,nitrep,iuprod;

Special parameters for internal optimization scheme. For experts only!

NONLINEAR,itmaxr,ipri,drmax,drdamp,gfak1,gfak2,gfak3,irdamp,ntexp

Special parameters for non-linear optimization scheme. For experts only!

Old form (obsolete):

THRESH,thrpri,thrpun,varmin,varmax,thrdiv,thrdoub

New form:

THRESH[,THRPRI=thrpri][,THRPUN=thrpun][,VARMIN=varmin]
[,VARMAX=varmax][,THRDIV=thrdiv][,THRDOUB=thrdoub]

thrpri
threshold for printing CI coefficients (default 0.04)
thrpun
threshold for writing CI coefficients to the punch file. Default is no write to the punch file
varmin,varmax
thresholds for non-linear optimization scheme. For experts only!
thrdoub
threshold for detecting almost doubly occupied orbitals for inclusion into the pseudo canonical set (default 0, i.e. the feature is disabled).

DIIS,disvar,augvar,maxdis,maxaug,idsci,igwgt,igvec,idstrt,idstep;

Special parameters for DIIS convergence acceleration. For experts only!



Next: 19.8.6 Saving wavefunction information Up: 19.8 Miscellaneous options Previous: 19.8.4 Test options   Contents   Index   PDF

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molpro@molpro.net 2016-07-01