[molpro-user] spin orbit coupling parameter

Kirk Peterson kipeters at wsu.edu
Tue Mar 17 06:03:25 GMT 2009


The matrix elements include essentially the full Breit-Pauli form of  
the spin-orbit operator (some approximations to the 2-electron terms  
are made).

See:   Berning et al. Spin-orbit matrix elements for internally  
contracted multireference configuration interaction wavefunctions. Mol  
Phys (2000) vol. 98 (21) pp. 1823-1833



On Mar 16, 2009, at 3:28 PM, Mivsam Yekutiel wrote:

> Hi,
> I am trying to calculate spin orbit matrix elements between triplet  
> and singlet excited states. Looking at the manual I couldn't   
> understand if these matrix elements (generated for example by the  
> TRANLS card) include the spin-orbit coupling parameter or only the  
> LS operator. Meaning, would I get:
> <i|LS|j> or <i|zLS|j>, z being the spin-orbit coupling parameter,  
> when Hso=zLS.
> Thank you.
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