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Re^3: mcscf energy with different numbers of roots

Alex Granovsky
gran@classic.chem.msu.su


Hi again,

just a short note - check your input file for all groups staring at second position and for the absence of tabulation symbols - the latter are not treated as spaces by Firefly.

Regards,
Alex Granovsky

On Mon Jul 11 '11 0:22am, mark huntress wrote
---------------------------------------------
>Hi, thank you Dr. Granovsky.
>  
>I think I should have been more specific in my explanation, because now I am not sure what you think I was saying I did.

>I was using WSTATE(1)=1, 1, 1     ( or   WSTATE(1)=1, 1, 1, 1, 1)    in the $GUGDM2 group, not in the $xmcqdpt group.
>I was using KSTATE(1)=1, 1, 1 in the $xmcqdpt group.

>In fact, here is my input:

> $contrl scftyp=mcscf
>  runtyp=energy maxit=100
>  icharg=1 mult=1
>  MPLEVL=2
>  fstint=.t. gencon=.t.
>  exetyp=run
> $end

> $SYSTEM TIMLIM=60 MEMORY=204000000
>  idle=.t. mklnp=2
>  nojac=1 kdiag=0 $END
> $smp csmtx=.t. call64=1 $end
> $p2p p2p=1 dlb=1 $end
> $SCF DIRSCF=.T.  DIIS=.T. SOSCF=.F. SHIFT=.F.
> $END

> $moorth nostf=1 nozero=1 tole=0 tolz=0 $end
> $MCSCF CISTEP=GUGA fullnr=.f. ISTATE=1 acurcy=5d-7 ENGTOL=5.0d-12
>  soscf=.t. maxit=150 $END
> $TRANS dirtrf=.t. cuttrf=1d-12
>  aoints=dist altpar=.t.
>  mptran=2   mode=110 $end

> $DRT NMCC=19 NDOC=3 NALP=0 NVAL=3 FORS=.t. $end
> $GUGDIA NSTATE=3 ITERMX=100 cvgtol=1d-6 $end
> $GUGDM2 cutoff=1d-11 WSTATE(1)=1, 1, 1   $end
> $GUGEM pack2=.t. cutoff=1d-11 $end

> $XMCQDPT KSTATE(1)=1, 1, 1   MAXROW=10000
>  MXTRFR=1000 iselct(1)=-3, 100000
>  svdisk=.t.
>  INORB=0
>  edshft=0.02
>  length=30000    
> $basis GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
>  DIFFSP=.f. DIFFS=.f. $END

> $GUESS  GUESS=moread  NORB=106 norder=0
> $END

> $DATA
> title    
> C1
> C1   6.0  -2.857095   -0.867132    0.802361
> C2   6.0  -1.477967   -0.898110    0.843796
> C3   6.0  -0.702403   -0.054721    0.046182
> C4   6.0  0.755594   -0.069250    0.031595
> C5   6.0  1.519947    0.760181    0.841547
> N6   7.0  2.836821    0.792683    0.846945
> H7   1.0  1.244644   -0.730447   -0.665136
> H8   1.0  -1.210120    0.611986   -0.633252
> H9   1.0  1.040969    1.434499    1.527664
> H10  1.0  -0.984194   -1.584551    1.508069
> H11  1.0  3.337133    1.405588    1.455677
> H12  1.0  3.383002    0.212329    0.243669
> H13  1.0  -3.445457   -1.511684    1.424304
> H14  1.0  -3.382177   -0.198160    0.147581
> $end

>--- OPTIMIZED MCSCF MO-S --- GENERATED AT 19:01:39 LT   6-JUL-2011
>.
>.
>.
>etc...

>So I am curious, does looking at the input change your answer at all?
>If not,
> Is there a difference between "constant state averaging" that you mention and the normal state averaging I am used to? If so, is there something I can read about that?      In molcas and gaussian the energies of the states are severely affected by the number of roots included in the state averaging, so I am still trying to understand what is different.
>thank you so much,
>Mark
>
>
>

[ This message was edited on Mon Jul 11 '11 at 11:37am by the author ]


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