1. Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology, GPO Box 1987, Perth, WA 6845, Australia, Department of Physics and Centre for Scientific Computing, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom, and Department of Chemistry and Centre for Scientific Computing, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom