Which risk increases when iterative wavefunction approximations fail calculating molecular potential energy functions?

💡 Explanation

Inaccurate potential energy surfaces from faulty wavefunction approximations cause flawed vibrational mode frequency calculations using techniques like perturbation theory because anharmonicity misrepresentation due to inaccurate Hessians impacts normal mode solutions; therefore, vibrational frequencies show poor agreement, rather than faster quenching where radiative properties matter.

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