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← ScienceWhich risk increases when inaccurate basis functions represent molecular orbitals?
A)Spurious charge transfer artifacts appear✓
B)Band gap energies strongly decrease
C)Accurate vibrational frequencies increase
D)Configuration interaction converges erroneously
💡 Explanation
Inaccurate basis functions yield poor representations therefore resulting in artificial charge transfer, because superposition integral approximations are flawed through linear combination of atomic orbitals expansions and constraints; rather than better convergence because of larger errors.
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