A Jacobi-Wilson description coupled to a block-Davidson algorithm: an efficient scheme to calculate highly excited vibrational levels.

@article{Ribeiro2005AJD,
  title={A Jacobi-Wilson description coupled to a block-Davidson algorithm: an efficient scheme to calculate highly excited vibrational levels.},
  author={Fabienne Ribeiro and Christophe Iung and Claude Leforestier},
  journal={The Journal of chemical physics},
  year={2005},
  volume={123 5},
  pages={054106}
}
We present a new approach based on the block-Davidson scheme which provides eigenvalues and eigenvectors of highly excited (ro) vibrational states of polyatomic molecules. The key ingredient is a prediagonalized-perturbative scheme applied to a subspace of a curvilinear normal-mode basis set. This approach is coupled to the Jacobi vector description… CONTINUE READING