Quasi-diabatic States from Active Space Decomposition.

  title={Quasi-diabatic States from Active Space Decomposition.},
  author={Shane M Parker and Toru Shiozaki},
  journal={Journal of chemical theory and computation},
  volume={10 9},
We present ab initio theory and efficient algorithms for computing model Hamiltonians of excited-state dynamics in the quasi-diabatic representation. The method is based on a recently developed multiconfiguration electronic structure method, called the active space decomposition method (ASD), in which quasi-diabatic basis states are constructed from… CONTINUE READING