Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters

Journal article

The rigid-body diffusion Monte Carlo (RB-DMC) algorithm was developed based on a quaternion formulation for the calculation of molecular clusters. The method was tested on the benzene-water cluster and water dimer. The accuracy of the algorithm was established by the comparison of dissociation energies and rotational constants obtained by other methods.

Authors: Benoit, D; Clary, D

• Publication status: Published
• Publisher: American Inst of Physics
• Journal: JOURNAL OF CHEMICAL PHYSICS
• Volume: 113
• Issue: 13
• Pages: 5193-5202
• Publication date: 2000-10-01
• DOI: 10.1063/1.1288788
• ISSN: 0021-9606
• Language: English