Posted by Mariusz Radon on February 20, 2006 at 22:22:18:
Dear all,
Can anyone tell me please if these CSFs expansions are correct. Particularly I'd like to be sure that phases are correct!
uud = 1/sqrt(6) * ( 2|uud| - |udu| - |duu| )
udu = 1/sqrt(2) * ( |udu| - |duu| )
Am I right?
Thanks in advance!
Take care
PS: To make it more clear, the notation above is as follows: "uud" is spin adapted CSF in notation used e.g. in RASSCF, and |uud| is single determinant.