Calculation of local spins for correlated wave functions

Phys Chem Chem Phys. 2010 Oct 7;12(37):11308-14. doi: 10.1039/c004427j. Epub 2010 Aug 2.

Abstract

The recent formula for decomposing the expectation value <S(2)> of the total spin operator for general (correlated) wave functions has been rewritten in terms of the cumulant and is realized numerically for the first time. The results confirm its conformity with the physical expectations.