New Framework for Multi-Electronic-State Dynamics and Its Validation for Photoisomerizatio

A dataset presenting simulation results for the photoisomerization of 1,3-cyclohexadiene using a custom reparameterized semiempirical quantum chemistry method. The data includes potential energy surfaces for the S0, S1, and S2 electronic states and trajectory simulation results over 800 fs, developed by Yinan Shu and published on figshare in April 2026. The model was trained against XMS-CASPT2 energies at 1001 geometries and used to simulate large-ensemble nonadiabatic dynamics.

Use Cases

• Validate new nonadiabatic dynamics simulation methods based on the provided benchmark trajectories and energy surfaces.
• Study the photochemical ring-opening mechanism of 1,3-cyclohexadiene based on the simulated excited-state lifetimes and quantum yields.
• Benchmark the accuracy of semiempirical quantum chemistry methods against high-level XMS-CASPT2 reference data mentioned in the description.
• Investigate the topology of conical intersections in photochemical reactions using the configuration-interaction framework described.

Strengths

• Model achieves a mean unsigned error of 0.195 eV against high-level XMS-CASPT2 reference energies.
• Trajectory simulations cover 800 fs and reproduce key experimental features like excited-state lifetimes of 60–70 fs.
• The method reduced computation time by a factor of 65 compared to high-level ab initio methods for this system.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is specific to the 1,3-cyclohexadiene molecule, limiting generalizability.

Provenance

Source

Yinan Shu via figshare

Collection Method

Computational simulation using a custom reparameterized ODM3.25 semiempirical method trained against XMS-CASPT2 calculations.

Freshness

Last updated 2026-04-22 11:39:05; freshness should be verified.