Permutation not found: What should I do?

[David Moore]

Hello,

	I am by no means a MOLPRO expert, but I do have some experience
with the problem you describe.  Although it is hard to tell without an
input file, it sounds like a symmetry breaking error.  Basically, if you
specify planar symmetry to start with, and then atoms begin to move out of
plane, the new set of integrals have to be calculated at a lower symmetry,
and the program can't figure out what to do.
	You can avoid this problem by explicitly specifying a lower
symmetry on the geometry card ... or by using NOSYM on the geometry
card.  Hope this helps.

Merry Christmas and Happy New Year!

Dave Moore


On Fri, 22 Dec 2000, Jun Li wrote:

> 
> Dear MOLPRO experts,
> 
> I am optimizing the structure of a four-atom planar molecule that 
> containing U atom.  The molecule is placed in the x-y plane with "noorient" 
> keyword.   When I optimize the structure using CASSCF and CCSD(T) methods, 
> the numerical optimization worked fine for the X- and Y-direction 
> incrementing, but it stopped for the Z-direction incrementing with the 
> following message ("Permutation not found: symmetry= 1   i= 10   label=2pz").
> 
> ------------------error message------------------------
> STARTING GEOMETRY OPTIMIZATION FOR MULTI
> CONVERGENCE THRESHOLDS:  .300D-03 (STEP)  .300D-03 (GRADIENT)  .100D-05 
> (ENERGY)
> MAX. NUMBER OF STEPS:          50
>   *** Long output written to logfile casscf_vib.log ***
>   Sorry, Model Hessian not yet available for U
>   Incrementing variable X1 by   .005 ANGSTROM  to     .0092 ANGSTROM
>   Sorry, Model Hessian not yet available for U
>   Sorry, Model Hessian not yet available for U
>   Incrementing variable Y1 by   .005 ANGSTROM  to    -.1130 ANGSTROM
>   Sorry, Model Hessian not yet available for U
>   Sorry, Model Hessian not yet available for U
>   Incrementing variable Z1 by   .005 ANGSTROM  to     .0053 ANGSTROM
>   Permutation not found: symmetry= 1   i= 10   label=2pz
>   bflab:   13d0    13d2-   13d2+   13d0    13d2-   13d2+   14f1+   14f1-
>     14f3+   14f3-   14f1+   14f1-   14f3+   14f3-   21s     21s     22px 
> 22py    22px    22py    22px    22py    23d0    23d2-   23d2+   31s
>       31s     32px    32py    32px    32py    32px    32py    32px    32py 
>    33d0    33d2-   33d2+   41s     41s     41s     41s     42px    4
> 2py    42px    42py    42px    42py    42px    42py    42px    42py    43d0 
>     43d2-   43d2+   43d0    43d2-   43d2+   43d0    43d2-   43d2+ 
> 43d0    43d2-   43d2+   44f1+   44f1-   44f3+   44f3-
> 
> 
> By looking at the log file, it indicated that the error occurred in the INT 
> part (near the "Eigenvalues of metric", and before the SCF iterations, ) . 
> Could any of you please let me know what should I do to get rid of this 
> error ?  Thanks a lot.
> 
> Jun Li
> 
> 
>   
> 
>