Permutation not found: What should I do?
Jun Li
junli at chemistry.ohio-state.edu
Fri Dec 22 18:15:34 GMT 2000
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
More information about the Molpro-user
mailing list