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How to localize Orbital
Neeraj Kumar
nkkchem@gmail.com
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 0:24am
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