Component-wise AO basis reduction: norm loss, negative contribution normalization, and functional implications
Mindaugas Mačernis · Physical Chemistry Chemical Physics · 2025
-coupling constants showed non-negligible shifts: up to 6 Hz for phosphorus and over 50 units in Raman activity. The results demonstrate that AO normalization is not merely a numerical refinement, but a physically impactful step with implications for precision spectroscopy and quantum computing applications.