spin orbit c2h ?bug?
Peter Knowles
P.J.Knowles at bham.ac.uk
Mon Apr 8 22:16:06 BST 2002
The 'INCONSISTENT SYMMETRY GENERATOR' message is a clear error in the
program that has now been fixed in the development version. This fix
will be made available for 2002.1 shortly.
If I have understood correctly, you are attempting to calculate the
spin-orbit interaction between a gerade and an ungerade state. But the
Breit-Pauli operator is gerade, and therefore this matrix element is
zero. Of course, it will make no difference if the molecule is
rotated, or if symmetry is not exploited in the computation. Or have
I misunderstood?
At Mon, 25 Mar 2002 12:52:00 -0600 (CST),
Gregory S. Tschumper wrote:
>
>
> I have encountered a problem while trying to compute the SO matrix
> for a molecule belonging to the C2h point group. Everything works
> fine for the C2v cis-isomer, but the LS program exits with the
> following message for the C2h trans-isomer.
>
>
> PROGRAM * LS (Author: P. Palmieri, 1989)
>
>
> SPECIFIED COMPONENTS : X Y Z
>
> INCONSISTENT SYMMETRY GENERATOR. GROUP=c2h SYMEL=Z XY
>
> ERROR EXIT
>
>
> The full output can be viewed at
> www.olemiss.edu/~tschumpr/zmat_T7S1.out.
> I remember older versions of MOLPRO having some limitations
> associated in C2h symmetry. Is this related? Is there a fix?
>
> I tried to compute the SO matrix elements in Cs symmetry. No
> matter what plane I put the molecule in (XY, XZ, YZ) all SO
> matrix elements are exactly zero
> (see www.olemiss.edu/~tschumpr/xy_T7S1.out).
>
> C1 symmetry is not an option since the calculations are too
> expensive.
>
> TRANSLS does not help either. In fact, it gives ridiculously
> large elements. (see www.olemiss.edu/~tschumpr/tls_xy_T7S1.out)
>
> I would greatly appreciate any suggestions as to how I might
> successfully compute these SO matrix elements.
>
>
> Greg Tschumper
>
>
> --
>
> Dr. Gregory S. Tschumper Department of Chemistry and Biochemistry
> +1 662 915 5331 [office] 105 Coulter Hall
> +1 662 915 7300 [fax] University of Mississippi
> +1 662 915 3891 [lab] University, MS 38677 USA
>
> tschumpr at olemiss.edu
> http://www.olemiss.edu/depts/chemistry/web/tschumper.html
>
> -------------------------------------------------------------------
> |A hardworking individual will succeed where a lazy genius may fail.|
> | Glenn T. Seaborg |
> -------------------------------------------------------------------
More information about the Molpro-user
mailing list