Variational Transition State Theory with Multidimensional Tunneling¶
- Task ID:
chemistry.vtst_tunneling_corrections - Domain:
chemistry - Subdomain:
reaction_dynamics - Status:
test - Tags:
variational_transition_state_theory,canonical_vtst,tunneling_correction,semiclassical_wkb,corner_cutting,reaction_dynamics,two_dimensional_pes,free_energy_profile
Public Summary¶
This page is generated from task metadata and selected public-safe excerpts.
Example B1 Prompt Excerpt¶
# Task
Analyze the supplied two-dimensional reaction potential and compute thermal rate constants with three levels of theory: conventional harmonic transition-state theory (TST), canonical variational transition-state theory (VTST), and VTST multiplied by a multidimensional semiclassical tunneling correction.
## Input data
The `data/` directory contains:
- `surface_samples.csv`: rectangular samples of an anonymized 2D potential energy surface with columns `x`, `y`, and `potential_kj_mol`.
- `curve_samples.csv`: ordered samples along the minimum-energy reactive corridor with `point_id`, coordinates, arc-length coordinate `s_coord`, tangent, and normal vectors.
- `tube_scan.csv`: transverse cuts around each corridor point. Use the `q_offset` dependence of `potential_kj_mol` to recover the local transverse force constant.
- `kinetic_metric.csv`: reduced masses along and transverse to the corridor.
Notes¶
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