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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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