THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by J. A. Hunter, Department of Chemistry, Heriot-Watt University, Edinburgh, Scotland

Purpose: Effects localisation of closed- or open-shell molecular orbitals obtained within the CNDO/2 program (QCPE 141) by a modification of the method described by Edmiston and Ruedenberg, with the adaptation suggested by Trindle and Sinanoglu. The iterative procedure used is the same as in LOCORB (QCPE 329), but modifications to the subroutine and to the remainder of the program have been made which permit the localisation of either closed- or open-shell orbitals.

FORTRAN IV (IBM) Lines of Code: 191 Recommended Citation: J. A. Hunter, QCPE 11, 355 (1978).