Ceilidh ... Re: How to localize Orbital

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Re: How to localize Orbital

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

Thu Mar 11 '10 6:46pm

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