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42.11.1 Spin correlation analysis

(NO)SCORR;

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 2014-04-23