[molpro-user] How to calculate excited states depicted by Hund'case (c) ?
zhouchang03 at mails.tsinghua.edu.cn
Mon Jan 8 08:18:59 GMT 2007
We now want to calculate the high excited states potential curve of O2 and Cl2, especially we focused on the Ion Pair ungerade states, the equilibrium distances (around 2.1 Angstrom)for Ion Pair states potential are larger than the ground state potential(around 1.2 Angstrom). In this situation,the Λ and Σ are no longer the good quntum number,thus we must depict it by Hund'case (c) .
Mr D.B.Kokh has calculated the ion pair states of Cl2 using their own procedure package(J.Chem.Phys,115,9298,(2001)).
My question is how to use the Molpro to calculate the excited states of Ion Pair including the Spin-Orbital coupling depicted by Hund'case (c)?
Thank you very much!
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