[molpro-user] Weights in ECP with SO - coupling

Łukasz Miądowicz l.miadowicz at gmail.com
Mon Jan 25 22:56:46 GMT 2010

Hello molpro users!

I have a question about the example taken from the manual (37.6.2  SO
calculation for the I-atom using ECPs)

1. How were the weight determined (can you give me an equation ?)  in ECP
definition for the SO part and scalar part?
    Numbers such as 2/5 , -3/7, 2/3  ?

2. How to determine in ECP's the l'_max number  (manual: ECP,atom,ncore,lmax
,lm′ax; )?


Best Regards

Łukasz Miądowicz
Department of Theoretical Physics and Quantum Informatics
Faculty of Applied Physics and Mathematics
Gdansk University of Technology
ul. Gabriela Narutowicza 11/12
80-233 Gdansk, Poland
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