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