Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: An effect of $MCSCF iforb=.t. $END on SA-MCSCF

Pavlo Solntsev
pavlo.solntsev@gmail.com


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.
>>
>>
>>


[ Previous ] [ Next ] [ Index ]           Fri May 30 '14 10:50pm
[ Reply ] [ Edit ] [ Delete ]           This message read 407 times