[molpro-user] Spin-orbit coupling calculations output

Tao-Nhan Nguyen nhan at cermm.concordia.ca
Fri Oct 22 19:26:53 BST 2004

Dear molpro users,

When calculating spin-orbit coupling matrices elements (via the hlsmat
routine), I did notice that real and imaginary terms are reported.
Whereas I realise that the imaginary terms arise from the x and z
components of the SO hamiltonian, and the real matrix element from the
y part, the interpretation eludes me. Are the different non-zero terms
corresponding to channels for which a SO assisted transition is
possible? Is it possible to directly compare the amplitude of those
real and imaginary couplings?
Any help appreciated.

Best regards,
 Tao-Nhan                          mailto:nhan at cermm.concordia.ca
 Centre for Research in Molecular Modeling (CERMM)
 Concordia University

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