Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

Phillip S. Thomas (1) , Tucker Carrington (1) , Jay Agarwal (2) , Henry F. Schaefer (2)

1 Department of Chemistry, Queen's University
2 Center for computational chemistry, university of georgia

Domaines: Physique [physics]; Chimie

Phillip S. Thomas, Tucker Carrington, Jay Agarwal, Henry F. Schaefer. Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene. Journal of Chemical Physics, 2018, 149 (6), pp.064108. ⟨10.1063/1.5039147⟩. ⟨hal-02435808⟩