The decomposition of the expectation value 〈S 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry