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Re: CI VECTORS PRINTOUT for FF8 build 7049

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavel,

we have fixed this problem in the recent builds.
Please contact me for the download information.

Kind regards,
Alex


On Fri Jul 20 '12 7:06am, Solntsev Pasha wrote
----------------------------------------------
>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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