Marcus Theory ET Rate with Normal Mode Reorganization Energy¶
- Task ID:
chemistry.marcus_et_reorganization_energy - Domain:
chemistry - Subdomain:
electron_transfer_theory - Status:
test - Tags:
marcus_theory,electron_transfer,reorganization_energy,normal_mode_analysis,continuum_solvation,self_exchange,inverted_region,four_point_method,mass_weighted_alignment,rigid_mode_projection,mode_overlap,cross_frame_transport
Public Summary¶
This page is generated from task metadata and selected public-safe excerpts.
Example B1 Prompt Excerpt¶
Write `analysis.py` that reads the files in `data/` and writes every required artifact under `results/`.
This is a Marcus-theory electron-transfer task with explicit inner-sphere and outer-sphere reorganization terms.
Interpret the public files as follows:
- `data/site_table.csv`
- columns: `site_id,mass_amu,label_code`
- `data/frame_site_order.csv`
- columns: `frame_id,row_index,site_id,label_code`
- `frame_id` is `frame_a` or `frame_b`
Notes¶
- This page is a generated site artifact.
- Higher-level prompt details and internal benchmark specifics may remain intentionally undisclosed.