Quasi-diabatic States from Active Space Decomposition.

@article{Parker2014QuasidiabaticSF,
  title={Quasi-diabatic States from Active Space Decomposition.},
  author={Shane M Parker and Toru Shiozaki},
  journal={Journal of chemical theory and computation},
  year={2014},
  volume={10 9},
  pages={3738-44}
}
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