Nonadiabatic dynamics of hydrated electron

Our dynamical simulation with SET is implemented into the GAMESS package. [357] The basis functions used were those of the TZV basis set [120], to which an s-type diffusion base and two sets of p-type polarization functions were added on hydrogen atoms while s- and p-type diffusion functions were augmented on oxygen atoms. (The exponent is 0.03600 for the s-type diffusion base, 0.08450 for the s- and p-type diffusion bases. 

The electronic states and the relevant matrix elements have been determined using the Restricted Open-shell Hartree-Fock (ROHF) method, [337] followed by a configuration interaction (Cl) calculation with double excitations. The active space is hmited to 10 molecular orbitals (MO), consisting of 2 occupied, 1 singly-occupied, and 7 unoccupied MOs. Excitations to the higher MOs are neglected. The total munber of configuration state functions (CSFs) in the active space amounts to 479. 

The initial conditions for SET dynamics were chosen as follows. Let us consider a system with three water monomers with an excess electron one dimer anion plus one neutral molecule at the beginning. The first two monomers (ml and m2) are placed in the configuration of the planar anion dimer. The other monomer (m3) is set to approach the dimer from a 

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