Keto Isocytosine (TSH)

NAMD simulation results of keto isocytosine in Phys. Chem. Chem. Phys., 2022, 24, 24362-24382.

Software: JADE.
Initial conditions: Ground-state minimum and modes at B3LYP/6-31G* via Gaussian 16; Wigner sampling, vertical excitation to S2.
Dynamical parameters: Nuclear/electronic timesteps: 0.5 fs / 0.005 fs; 1000 trajectories from S2 for 1.5 ps.
Electronic-structure level: On-the-fly nonadiabatic dynamics via Tully's FSSH at SA3-CASSCF(12,9)/6-31G* using JADE-MOLPRO interface.
Decoherence correction: Energy-based method by Granucci et al. with C = 0.1 hartree.

How to access?

If you are downloading via the public web please download via url.

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The following files are provided:

ki.tar.bz2: Compressed tarball file containing all simulation results.
all_hopping.xyz: XYZ file containing all hopping geometries at the first S1-S0 hops.
all_init.xyz: XYZ file containing all corresponding initial geometries.

Our manuscript was published on Journal Name and can be accessed at url.