[molpro-user] Values of SO transition matrix elements in 2008.1 Molpro

[jacek klos]

Dear Molpro users/developers.

Here is an example of the calculations of the SO matrix elements for
some excited states of the HF molecule. In Molpro 2008.1 (I checked it  
on Mac Intel platform
and on Linux platform) the results from the {ci;tranls, 
6052.3,6053.3,0,2,lsx;} commands after
calculations of SO matrix are mostly different than the values of SO  
matrix elements printed in the SO matrix.
When I run the input in Molpro 2006, the LS matrix elements from the  
tranls command are identical to those
printed in the SO matrix, which should be the case I believe.
I tried similar calculations for the sole halogen atom and I don't get  
such inconsistency.
Here is input attached and also outputs from the 2008.1 and 2006.3  
versions.
Did I hit a bug  or I do something in the input that is not compatible  
with Molpro 2008.1?
Thank you for any suggestions in advance.

Best regards
Jacek

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Jacek Klos, Ph. D.
Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742 USA
http://www.researcherid.com/rid/A-6457-2008
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