| Literature DB >> 17672678 |
Abstract
We present a computationally inexpensive method that yields ground state wave functions of pure spin symmetry. The method is variational and rigorously size consistent, free from adjustable parameters, and has a favorable scaling with system size. It is based on the recently introduced partially spin restricted geminal wave functions with limited spin contamination. Computations of a bond breaking, a transition metal compound, and a symmetric hydrogen cluster confirm the properties of this method.Entities:
Year: 2007 PMID: 17672678 DOI: 10.1063/1.2755738
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488