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267. ORLOC: Localized Molecular Orbitals by the
Edmiston-Ruedenberg-Trindle-Sinanoglu Method
by Paul M. Kuznesof, Instituto de Qu!mica, Universidade Estadual de Campinas, Campinas, So Paulo, Brasil ORLOC is a subroutine which performs the two- dimensional unitary transformations on pairs of molecular orbitals (i,j) with systematic variations of the indices i,j. The iteration is terminated when the programmed degree of localization is achieved. Output is the set of localized orbitals, the final transformation matrix, and a new calculation of the charge density-bond order matrix as a check. The program has the following advantages over QCPE 191: 1. It is faster, due to the different iteration scheme. 2. It does not require assignment of a new matrix. Therefore, core memory requirements are practically unchanged from the original CNINDO. 3. Text input is provided (cyclopropane) to run with the adapted CNINDO. The output localized orbitals should agree with those in J. Mol. Struct., 8, 333 (1971). FORTRAN IV (IBM) Lines of Code: 232 Recommended Citation: P. M. Kuznesof, QCPE 11, 267 (1974). |