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Companion code for Advanced Quantum Chemistry (2302638) - Electron Integrals and Hartree-Fock with Rys Quadrature
Python 1
An open-source QM/MM interface coupling DFTB+ with GROMACS for energy-conserving ground-state molecular dynamics
C
High-performance molecular integral library for quantum chemistry — SIMD, const-generic kernels, analytic derivatives, WebAssembly (Rust). On crates.io as rustint-qc.
Browser-native quantum chemistry: RHF, LDA, B3LYP, B3LYP-D3(BJ) with analytical gradients, geometry optimization, PES scans, Hessians, IR/Raman spectra, and RRHO thermochemistry. Pure Rust → WebAssembly, validated against PySCF 2.11.0 across 108 systems with sub-microhartree accuracy.
An open-source QM/MM interface coupling DFTB+ with GROMACS for energy-conserving ground-state molecular dynamics
Companion code for Advanced Quantum Chemistry (2302638) - Electron Integrals and Hartree-Fock with Rys Quadrature
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