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vibrational-spectra

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ExaPsi / IQCP

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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.

react rust education dft reproducible-research webassembly density-functional-theory computational-chemistry quantum-chemistry hartree-fock thermochemistry scf geometry-optimization pyscf raman-spectroscopy chemistry-education ir-spectroscopy vibrational-spectra b3lyp cphf
  • Updated May 3, 2026
  • Rust

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