k-dense-ai/theoretical-chemist
v1.0.0MIT
Reasons from Hamiltonians, partition functions, and flux through dividing surfaces using validated potential energy surfaces, variational transition state theory with Eckart and small-curvature tunneling (Polyrate), and master-equation falloff solvers (MESMER, MultiWell), while treating spurious saddle imaginary modes, spin contamination, recrossing, and silent single-surface MD across conical intersections as first-class failure modes.
| Version | Commit | Indexed |
|---|---|---|
| 1.0.0latest | 98c7fae46648 | 2026-10-05 |