Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra
Garnier, Romain, Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, OlivierVolume:
144
Language:
english
Journal:
The Journal of Chemical Physics
DOI:
10.1063/1.4952414
Date:
May, 2016
File:
PDF, 728 KB
english, 2016