43.4.2 Selecting the spin basis

SPINBASIS,key;

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.


molpro@molpro.net 2018-09-21