A parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents

  title={A parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents},
  author={David R. Glowacki and Andrew J. Orr-Ewing and Jeremy N. Harvey},
  journal={arXiv: Chemical Physics},
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship, giving continuous gradients, and excellent energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to CCSD(T)-F12 electronic structure theory, we built a 64-state MS-EVB model designed to study the F + CD3CN -> DF + CD2CN reaction in CD3CN… 

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