Geminal model chemistry. IV. Variational and size consistent pure spin states.
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.
Rassolov
Vitaly A
VA
Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, South Carolina 29208, USA. rassolov@mail.chem.sc.edu
Xu
Feng
F