...Ordering.

I do not necessarily mean to imply that Pitzer was the first to ever use such an ordering. This ordering is such an obvious choice that it would be difficult to ascribe to any particular individual.

...orbitals).

The reorder array returned by the routines in libread30 specifies the mapping of orbitals between Pitzer ordering and the Quantum Trio ordering just described.

...by

Note that for present purposes, ij is a single index; it does not imply i times j.

...(#eqij#92>).

No, you can't just swap i and j; if you do that, you're using the lower triangle of the transposed matrix! Consider what happens if i is fixed and 22#22 and you want the canonical indices ij to be consecutive.

© 1996 by C. David Sherrill  / sherrill@bastille.cchem.berkeley.edu
Last modified: Tue Sep 17 22:13:09 EDT 1996