Alex Granovsky
gran@classic.chem.msu.su
for GUGA, set
$gugdia itermx=100 $end
for ALDET, set
$det itermx=100 $end
You can use any number of iterations, there is no limit on it.
Kind regards,
Alex Granovsky
On Mon Jun 2 '14 2:21pm, Michal P Krompiec wrote
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>Hello, I am trying to converge a 'difficult' MC-SCF case (first step in MR-MPT2). Recently I got an error like this:
> ****** DAVIDSON METHOD NOT CONVERGED AFTER 50 ITERATIONS ******
>Is there any way to increase the number of davidson iterations?
>The calculation is GUGA CASSCF(12,10). CASSCF(8,7) converged without any problems. I know that the active space is "theoretically" far too small, and the basis set is too small too (I'm trying TZV in paralell). The goal of these calculations is to get a reference result to compare with TD-DFT.
>This is the beginning of my input file:
> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MAXIT=100
> COORD=UNIQUE D5=.TRUE. UNITS=ANGS NZVAR=2
> mplevl=2 $END
> $SYSTEM MWORDS=50 TIMLIM=60000 MXIOB(1)=10240,1024 fastf=.f. $END
> $INTGRL packao=.t. $END
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
> $MCSCF CISTEP=GUGA numfo=20 fullnr=.f.
> focas=.f. soscf=.t. quad=.f. micit=10 $END
> $DRT GROUP=C1 FORS=.t. NMCC=66 NDOC=6 NVAL=4 $END
> $gugdia nstate=4 $end
> $GUESS GUESS=MOREAD NORB=75 $END
> $XMCQDPT EDSHFT=0.2 NSTATE=3
> $END
> $TRANS DIRTRF=.true. $END
> $MCQFIT $END
> $SMP NP=60 SMPPAR=.t. $END
> $P2P P2P=.t. dlb=.t. $END
>Any help will be appreciated.
>Best regards,
>Michal