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charge-equilibration

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TKanX / sto-ns

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A lightweight, no-std, pure Rust mathematical kernel for the exact evaluation of two-center Coulomb integrals over ns Slater-type orbitals. Features a zero-allocation, physics-agnostic implementation suitable for both semi-empirical methods (QEq/ReaxFF) and ab initio calculations.

rust math quantum-mechanics mathematics scientific-computing quantum-chemistry ab-initio numerics no-std electrostatics sto pure-rust qeq reaxff exact-arithmetic electron-repulsion-integrals charge-equilibration coulomb-integral slater-orbitals
  • Updated Feb 26, 2026
  • Rust

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