spin orbit c2h ?bug?
Gregory S. Tschumper
tschumpr at sunset.backbone.olemiss.edu
Mon Mar 25 18:52:00 GMT 2002
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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