CASSCF Calculation

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Posted by Ghazal on September 04, 2013 at 11:21:30:

I am running CASSCF/CASPT2 calculation for water-Chloride and I have convergence problem in RASSCF calculation. I've already tried 'Level Shift' option (I increased the number) but it didnt help. Do you have any idea what is wrong?
The symmetry is Cs and the active space has 12 orbitals (Ras2: 8 4). By the way I ran the calculation with a small basis set (cc-pvtz-augmented), and everything was fine, the problem arises when I put more augmentation on the basis set.

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if B is 1s22s22p1, what is Li?



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