Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
Multiwfn: A Multifunctional Wavefunction Analyzer
2 Pith papers cite this work. Polarity classification is still indexing.
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
Classical fixed-charge force fields fail to reproduce asymmetric Ca2+ binding modes in integrin αVβ3, unlike QM/MM simulations.
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Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
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Limitations of Classical Force Fields for Metal Coordination Modes in Proteins: A Multilevel Study of Ca$^{2+}$ in Integrin $\alpha_V\beta_3$
Classical fixed-charge force fields fail to reproduce asymmetric Ca2+ binding modes in integrin αVβ3, unlike QM/MM simulations.