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Jia-Ao Su

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Sep 2026

Calculation of NMR Shieldings for Strongly Correlated Molecules Using the Density Matrix Renormalization Group Self-Consistent-Field Method with Large Active Spaces

Accurate prediction of nuclear magnetic resonance (NMR) shielding constants for strongly correlated systems remains challenging. In this context, we present a density matrix renormalization group self-consistent-field (DMRG-SCF) implementation for NMR shielding calculations with large active spaces. Within a gauge-in...

Jia-Ao Su, Wei Huang, Yinxuan Song et al. · 0 citations

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