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Next: 43.5 Recovering CASSCF CI Up: 43.4 Defining the valence Previous: 43.4.1 Specifying orbital configurations   Contents   Index   PDF

43.4.2 Selecting the spin basis


key may be chosen from KOTANI (default), RUMER, PROJECT or LTRUMER, specifying the basis of spin eigenfunctions used in the definition of valence bond structures. PROJECT refers to spin functions generated using a spin projection operator, LTRUMER to Rumer functions with the so-called ``leading term" phase convention. 2017-12-12