Spin Orbit Contraction

James A.J Fitzpatrick J.Fitzpatrick at bristol.ac.uk
Thu Jul 11 21:32:52 BST 2002

Dear Daniel,

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


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 A.J. Fitzpatrick                  
Laser Chemistry and Dynamics Group
School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK.
Telephone (Office) : +44 117 928 9938, 
Telephone (Lab)    : +44 117 928 8187 
Fax : +44 117 925 0612

E-mail : j.fitzpatrick at bris.ac.uk
Web    : http://www.chm.bris.ac.uk/~chjajf

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