The use of the FORTRAN function ATAN2, or an equivalent prescriptin, is shown to simplify the choice of the angle required to effect the transformation of a pair of molecular orbitals into a more localised pair and thus to expidite convergence of the localisation process. © 1979.
|Number of pages||4|
|Journal||Chemical Physics Letters|
|Publication status||Published - 1 Dec 1979|