화학공학소재연구정보센터
Chemical Physics Letters, Vol.539, 172-174, 2012
Local spins: Improving the treatment for single determinant wave functions
The decomposition of the expectation value <(S) over cap (2)> into a sum of atomic and diatomic contributions for the case of single determinant wave functions is improved as to accommodate the requirement of getting proper results also in the special case of systems containing a single ( or single unpaired) electron. The numerical results in other cases seem not to change too much. (C) 2012 Elsevier B. V. All rights reserved.