Two recently developed methods for solving the molecular vibrational Schrödinger equation, namely, the parallel vibrational multiple window configuration interaction and the vibrational mean field configuration interaction, are presented and compared on the same potential energy surface of ethylene oxide, . It is demonstrated on this heptatomic system with strong resonances that both approaches converge towards the same fundamental frequencies. This confirms their ability to tackle the vibrational problem of large molecules for which full configuration interaction calculations are not tractable.
A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: Ethylene oxide
Didier Bégué, Neil Gohaud, Claude Pouchan, Patrick Cassam-Chenaï, Jacques Liévin; A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: Ethylene oxide. J. Chem. Phys. 28 October 2007; 127 (16): 164115. https://doi.org/10.1063/1.2795711
Download citation file: