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Neeraj Kumar
nkkchem@gmail.com

FINAL MCSCF ENERGY IS    -2555.6631563525 AFTER   2 ITERATIONS

-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------

STATE #    1  ENERGY =   -2555.663156353

     CSF      COEF    OCCUPANCY (IGNORING CORE)
     ---      ----    --------- --------- -----
       1    0.752319  22222000000
    3534   -0.054016  22202002000
    3538   -0.053914  22022002000
   47125   -0.618726  22220200000
I am expecting more contribution from term 22221100000 but this convergence  is not showing contribution from this term, i dont understand this part....Because my system has diradical character which has been shown by MCSCF convergence. Do you suggest me any alternative way to get major contribution from this 22221100000 term.
here is my input for NO
$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MAXIT=200
 MULT=1 ICHARG=0 d5=1 EXETYP=RUN
 FSTINT=.TRUE. GENCON=.TRUE. $END
$SYSTEM TIMLIM=100000000000 MWORDS=400 NOJAC=100
 KDIAG=0 MKLNP=2 $END
!$BASIS GBASIS=n31 NGAUSS=6 NDFUNC=1 $END
$D5 d5=.TRUE. f7=.TRUE. $END
$GUESS GUESS=MOREAD NORB=119 $END
$SCF DIRSCF=.TRUE. DIIS=.TRUE. $END
$GUGEM PACK2=.TRUE. FASTCI=.TRUE. $END
$CIINP CASTRF=.TRUE. $END
$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
$DRT GROUP=C1
     FORS=.TRUE.
     NMCC=108
     NDOC=5
     NVAL=6
$END
$GUGDIA NSTATE=1 ITERMX=100 $END
$MCSCF CISTEP=GUGA MAXIT=50 ENGTOL=1.0E-07 CASHFT=2.0 $END
$DATA
C1
$VEC......
$END

waiting for reply.
Thanks
With warm regards
Neeraj Kumar
















 

On Sat Mar 13 '10 11:49pm, Alex Granovsky wrote
-----------------------------------------------
>Hi,

>most likely you do not need localized orbitals at all...
>I'm afraid they will mix up coefficients of CI expansion
>rather than sum up to the single leading term.

>What I'd suggest is to look at CI expansion based on natural orbitals.
>You can find them in the punch file - just provide them
>using guess=moread and run CI or MCSCF. Note you do not
>actually need to converge MCSCF from the scratch - it will  
>converge in a couple of iterations as NOs are already optimized.

>By the way, NOs themselves tend to be rather local in the space -
>you may want to look at them using e.g. ChemCraft. To some extent,
>transformation to NOs can be considered as a kind of orbital localization procedure. It also tends to make CI expansion more compact.

>Hope this helps.

>Regards,
>Alex Granovsky
>
>
>
>
>
>On Thu Mar 11 '10 6:46pm, Neeraj Kumar wrote
>--------------------------------------------
>>Can anybody help me.For localization of orbital in MCSCF
>>convergence....
>>appreciate your help advance.
>>
>>
>>
>>
>>On Thu Mar 11 '10 0:24am, Neeraj Kumar wrote
>>--------------------------------------------
>>>Hello
>>>    i am new to firefly, I have converged (10,11) active space for my
>>>model(having 45 atom) using MCSCF.And My system is closed shell and it
>>>has C1 sym. My overall wave-function has complicated form because it
>>>is multi reference. Now i came to now that this wave-function
>>>substantially simplified by a transformation to localized
>>>orbitals( because this operation does not effect the the overall wave-
>>>function).My model has total 113 occupied orbital. So my wavefunction
>>>has contribution from following major term {113(HOMO) and 114(LUMO)}.
>>> 0.555943 (22222000000) + 0.380879 (22221100000) -0.250496
>>>(22220200000)
>>>So instead of three term, i wana single dominant term with more weight
>>>in the total wave function
>>>What I dont know how to use $Local and moreover its unclear from
>>>manual. If any body has experienced with transformation to localized
>>>orbital, Please help me. Could you please suggest me the command line
>>>or if you have any input file please send me.
>>>Here is the input for my system which is converged by  MCSCF.
>>> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MAXIT=200
>>>  MULT=1 ICHARG=0 d5=1 EXETYP=RUN
>>>  FSTINT=.TRUE. GENCON=.TRUE. $END
>>> $SYSTEM TIMLIM=100000000000 MWORDS=300 NOJAC=100
>>>  KDIAG=0 MKLNP=2 $END
>>> $D5 d5=.TRUE. f7=.TRUE. $END
>>> $GUESS GUESS=MOREAD NORB=487 $END
>>> $SCF DIRSCF=.TRUE. DIIS=.TRUE. $END
>>> $GUGEM PACK2=.TRUE. FASTCI=.TRUE. $END
>>> $CIINP CASTRF=.TRUE. $END
>>> $TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
>>> $DRT GROUP=C1
>>>      FORS=.TRUE.
>>>      NMCC=108
>>>      NDOC=5
>>>      NVAL=6
>>> $END
>>> $GUGDIA NSTATE=1 ITERMX=100 $END
>>> $MCSCF CISTEP=GUGA MAXIT=50 $END
>>> $DATA