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

Alexander Mitrushchenkov Alexander.Mitrushchenkov at univ-mlv.fr
Mon Jun 8 14:47:04 BST 2009


Indeed, seems that there is a bug in my new spin-orbit coupling coefficients
routine which shows up only in TRANLS somehow. I'll try to fix it quickly, in the meantime
you can use the oldlscc option to imitate the old behavior, i.e.


Please note though that old routine has also some bug which e.g. leads to hang
for singlet-triplet transition when run in parallel. It has never been found/fixed
(it seems to disappear if mrci/cilscc.f is compiled with -O0 but most probably it is 
a bug rather than compiler error).

Sorry for the inconvenience,



On Friday 29 May 2009 15:39:02 jacek klos wrote:
> 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

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr

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