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43.7.2 Guess for structure coefficients

STRUC,c$_1$, c$_2$,...c$_{NVB}$;

Specifies a starting guess for the $NVB$ structure coefficients. If this card is not provided, and no guess specified by START, the perfect-pairing mode of spin coupling is assumed for the spatial configuration having the least number of doubly occupied orbitals. Note that the definition of structures depends on the value of SPINBASIS. Doubly occupied orbitals occur first in all configurations, and the spin eigenfunctions are based on the singly occupied orbitals being in ascending order.


molpro@molpro.net 2017-12-15