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← ScienceWhich risk elevates when approximating molecular orbitals using basis functions lacking appropriate nodal properties?
A)Artificial increase in system's total energy✓
B)Spurious charge transfer between atoms
C)Overestimation of electron correlation effects
D)Accelerated convergence of SCF optimization
💡 Explanation
An inadequate basis function set lacks appropriate nodal surfaces; because variational principle dictates that approximate wavefunctions will raise the system's energy during optimization using Relaxation. Therefore, there is an energy increase, rather than better SCF convergence, due to poor minimization.
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