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CI VECTORS PRINTOUT for FF8 build 7049

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Alex.

I did CASSCF calculation and found that part after MCSCF wave function minimization is different between ff7 and ff8. Thus for ff7 we have
       --------------------
         LAGRANGIAN CONVERGED
         --------------------

FINAL MCSCF ENERGY IS    -1727.0394374957 AFTER  20 ITERATIONS

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

ATTENTION - CI VECTORS PRINTOUT IS FOR NOT YET REORDERED CI STATES.


STATE #    1  ENERGY =   -1727.127042720

     CSF      COEF    OCCUPANCY (IGNORING CORE)
     ---      ----    --------- --------- -----
       1    0.969216  2200
       4   -0.135365  2002
       6   -0.051946  0202
       9   -0.132839  1111
      15   -0.135365  2020
      17   -0.051946  0220
      20    0.030506  0022


while for ff8 CI VECTORS section is missed. I just wandering how can i get them?

I used pretty standard input file:
$SYSTEM MWORDS=70 nojac=5 $END
$CONTRL wide=.t.
        inttyp=hondo
        icut=11
        itol=30
        d5=.t.
        SCFTYP=mcscf
        ICHARG=1 $END
$trans mptran=2
       dirtrf=.t.
       aoints=dist
       altpar=.t.
       mode=112  $end
$smp call64=.t. csmtx=.t. $end
$p2p p2p=.t. dlb=.t. $end
! CASSCF(12,11) setup
$drt  group=c1 nmcc=123 ndoc=6 nval=5 fors=.t.   $end  
$mcscf cistep=guga soscf=.t. fors=.t. maxit=150 ntrack=20   $end
$GUGEM pack2=.t. dirci=.t. fastci=.t.   $end
$gugdia nstate=20 itermx=400   $end
$gugdm2 wstate(1)=1,1,-0  $end
! end CASSCF
$guess guess=moread norb=889 $end
$BASIS GBASIS=N311 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$SCF DIRSCF=.TRUE. fdiff=.t. $END
$DATA



Pavel.





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