Alex Granovsky
gran@classic.chem.msu.su
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
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>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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