43.11.1 Spin correlation analysis


With this option, expectation values of the spin operators $(\hat{s}_\mu+\hat{s}_\nu)^2$ are evaluated for all pairs of $\mu$ and $\nu$. Default is NOSCORR. The procedure is described by: G. Raos, J. Gerratt, D. L. Cooper and M. Raimondi, Chem. Phys. 186, 233-250 (1994); ibid, 251-273 (1994); D. L. Cooper, R. Ponec, T. Thorsteinsson and G. Raos, Int. J. Quant. Chem. 57, 501-518 (1996).

At present this analysis is only implemented for spin-coupled wavefunctions.

molpro@molpro.net 2019-03-22