Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 199-202 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 68 |
| Issue number | 1 |
| Publication status | Published - 1 Dec 1979 |