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Re^3: An effect of $MCSCF iforb=.t. $END on SA-MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavel,

I see.
With current input scanner cvgtol=1d- is equivalent to 1d-0 = 1.0d0

All the best,
Alex



On Fri May 30 '14 10:50pm, Pavlo Solntsev wrote
-----------------------------------------------
>Sorry, Alex.

>I suddenly changed  cvgtol value in $det (see below). I put a correct one and everything works fine.

>I apologize for the false alarm.

>Pavel.
>
>
>
>
>On Fri May 30 '14 5:25pm, Alex Granovsky wrote
>----------------------------------------------
>>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
>>----------------------------------------------
>>>Alex,

>>>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.

>>>Sincerely,
>>>Pavel.
>>>
>>>
>>>


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