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Re: An effect of $MCSCF iforb=.t. $END on SA-MCSCF

Alex Granovsky

Dear Pavel,

this is indeed a bit strange. Check if the correct roots are
properly captured by the CI's initial guess routine. If not,
try to increase NSTGSS and NHGSS in $det.

Kind regards,
Alex Granovsky

On Thu May 29 '14 8:38pm, Pavlo Solntsev wrote

>I faced a problem. I successfully got CASSCF(11,11) solution with two doublets and one quartet. I use SA-MCSCF for these states since they are sit very close to each other. The total number of states is 10. I did calculations without $MCSCF iforb=.t. sd=.t. $END. Then i added this keyword and reused optimized orbitals, but my solution was quite different. The state order before was D,D,Q, but with iforb=.t. it is Q,7... Is it normal effect of iforb or there is a pitfall somewhere here?

>My input file looks
> $CONTRL SCFTYP=mcscf RUNTYP=energy d5=.t. icharg=0 wide=.t. gencon=.t.
> MAXIT=50 icut=12 itol=35 exetyp=run  inttyp=hondo mult=2  $END
> $det ncore=150 nact=11 nels=11 wstate(1)=1,1,1,-0 nstate=10
>  pures=.f. cvgtol=1d- $end
> $mcscf cistep=aldet fors=.t.  ntrack=5 numfo=5 iforb=1 canonc=1 sd=.t. $end
> $TRANS DIRTRF=.t. mode=112 mptran=2 AOINTS=DIST altpar=.t. cuttrf=1d-13 $END
> $SYSTEM MWORDS=250 nojac=1 mxbcst=-1  $END
> $MPI mxgsum=0x40000 mnpdot=1d9  $end
> $BASIS  extfil=.t. $END
> $p2p p2p=.t. dlb=.t.  $end
> $smp httfix(1)=.t.  $end
> $moorth nostf=1 nozero=1 syms=1 symden=1 symvec=1 tole=0 tolz=0   $end
> $guess guess=moread  norb=708  $end
>I also tried to read orbitals with asis=.t. but it didn't help.


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