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Re: Symmetry broken MO-s

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavlo,

could you please send me your input files?

All the best,
Alex


On Thu May 22 '14 0:42am, Pavlo Solntsev wrote
----------------------------------------------
>Dear Alex.

>I am using NBO orbitals as starting orbitals for MCSCF. The system is Cs symmetric. I used symmetry during the generation of the NBOs. Also, line  $moorth symden=1 symvec=1 syms=1 tolsym=1d-7 $end was present during all calculations. However, if i start MCSCF four of my orbitals are bad. I am also using asis=.t. to keep my orbitals not orthonormalized.

> CHECK SHOWS $DET      GROUP SYNTAX IS OK
> INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  157
> INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  158
> INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  159
> INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  162
> JOB ABORTS.  YOU MUST EITHER
>  A) PROVIDE A SYMMETRY ADAPTED MO SET BY GUESS=MOREAD
>  B) ENTER NOSYM=1 TO USE THESE SYMMETRY BROKEN MO-S.

>I played with tolsym but no luck. Is it known feature of NBOs to be symmetry broken or some workaround exist in this case. If needed, i may provide a file i used to generate NBO and input file for MCSCF (offline).

>My input file is given below
> $CONTRL SCFTYP=mcscf RUNTYP=energy d5=.t. icharg=1 wide=.t. gencon=.t.
> MAXIT=100 icut=12 itol=35 exetyp=check inttyp=hondo mult=1  $END
> $det group=cs istsym=1 ncore=149 nact=14 nels=12 wstate(1)=1,-0 nstate=6
>  pures=.f. cvgtol=1d-7 distci=12  $end
> $mcscf cistep=aldet fors=.t.  numfo=5 sd=.t.  $end
> $TRANS DIRTRF=.t. mode=112 mptran=2 AOINTS=DIST altpar=.t. cuttrf=1d-13 $END
> $SYSTEM MWORDS=350 nojac=1 mxbcst=-1  $END
> $MPI mxgsum=0x40000 mnpdot=1d9  $end
> $BASIS  extfil=.t. $END
> $p2p p2p=.t. dlb=.t.  $end
> $smp httfix(1)=.t. $end
> $moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end
> $guess guess=moread  norb=708  prtmo=.t. norder=1 asis=.t.
> iorder(150)=-48
> iorder(152)=-51
> iorder(153)=-53
> iorder(154)=-56
> iorder(155)=-67
> iorder(157)=-687
> iorder(158)=-690
> iorder(159)=-692
> iorder(162)=-695
> iorder(163)=-706  $end
> $DATA

>Thanks for help in advance.

>Pavel.
>
>
>


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