Spin Orbit Contraction

[James A.J Fitzpatrick]

Dear Daniel,

You need to use an uncontracted basis, so when you define the
basis set, you need to input...

basis={
spdf,li.vqz
}

Which uses spd and f uncontracted vqz basis functions for Lithium, you
can of course use lower or high angular momentum functions, vqz goes
upto g functions I think.

Hope that fixes the problem.
Good luck,
James.

---
James A.J. Fitzpatrick                  
Laser Chemistry and Dynamics Group
School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK.
Telephone (Office) : +44 117 928 9938, 
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E-mail : j.fitzpatrick at bris.ac.uk
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