Posted by Serhii Galunic on October 25, 2005 at 13:20:18:
Is it an issue the BSSE for ANO-RCC basis set? Which orbitals should I keep frosen at CASPT2 for Fe, for example. Or it's OK to correlate all electrons?
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if B is 1s22s22p1, what is Li?
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Comments: : Is it an issue the BSSE for ANO-RCC basis set? : Which orbitals should I keep frosen at CASPT2 for Fe, for example. Or it's OK to correlate all electrons?