spin orbit c2h ?bug?

[Gregory S. Tschumper]

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

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