Literature DB >> 17672678

Geminal model chemistry. IV. Variational and size consistent pure spin states.

Vitaly A Rassolov1, Feng Xu.   

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


  1 in total

1.  Strongly separated pairs of core electrons in computed ground states of small molecules.

Authors:  Alex D Gottlieb; Rada M Weishäupl
Journal:  Comput Theor Chem       Date:  2013-03-01       Impact factor: 1.926

  1 in total

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