double-shell effect for transition metals

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Posted by Dennis Mueller on August 02, 2013 at 13:11:04:


i am fairly new to molcas and try to do some excited state casscf/caspt2 calculations on transition metals. i want to account for the double shell effect, but unfortunately i am not sure about the correct syntax to include this option. I found a hint in the manual that these are treated as valuable correlating active orbitals and thus can be declared in the Ras3 space. I'd be happy if someone could give me a short example of the correct way to include it. I would also appreciate a full working example of a transition metal complex casscf/caspt2 calculation if somebody can provide me with one. Since these are some expensive calculations i generally like to avoid dumb user input errors.
Unfortunately i haven't found any examples on this so far in the manual or searching the web. I searched this helpboard as well but could not find a question related to mine, if i overlooked something, please excuse the double-posting.

I appreciate any help and thank you for your time. If you need any further information or have some general advice please let me know.

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if B is 1s22s22p1, what is Li?



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