MOLPRO

19 THE MCSCF PROGRAM MULTI 144
icstrt
icstep
first microiteration with CI-optimization
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
varmin,varmax
thrdoub
threshold for writing CI coefficients to the punch file. Default
is no write to the punch file
thresholds for non-linear optimization scheme. For experts only!
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!
19.8.6 Saving wavefunction information for CASVB
VBDUMP[,vbdump];
For users of the valence bond program CASVB, all wavefunction information that may subsequently
be required is saved to the record vbdump. The default is not to write this information. If
the keyword is specified without a value for vbdump, then record 4299.2 is used. This keyword
is not needed prior to variational CASVB calculations.
19.8.7 Saving transformed integrals
TRNINT,trnint;
trnint specifies the record name for integrals in the basis of active CASSCF MOs. These are
used for example by CASVB (see section 39.5). The default value for trnint is 1900.1.
19.9 Coupled-perturbed MCSCF
The coupled-perturbed MCSCF is required for computing gradients with state-averaged orbitals,
non-adiabatic couplings, difference gradients or polarizabilities. We note that the present implementation
is somewhat preliminary and not very efficient.