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240. CINDOM: CNDO and INDO Molecular Orbital Program
(FORTRAN IV) for Medium-Sized Computers
by Roy E. Bruns, Instituto de Qu!mica, Universidade Estadual de Campinas, Campinas, So Paulo, Brasil This program is a modification of QCPE 141 for the calculation of CNDO and INDO molecular orbitals using medium-sized computers. The program is capable of computing CNDO wave functions for open- and closed- shell molecules containing elements H to Cl and INDO open- and closed-shell calculations for molecules containing H to F. The matrices are large enough to allow calculations for molecules containing up to 20 atoms and 50 basis functions. By modifying the dimension statements, calculations for molecules with up to 70 basis functions can be performed on computers with a storage capacity less than that required by QCPE 141 for identical-sized problems. For problems with basis sets larger than 70, this modification has no practical advantages over QCPE 141. This program has been organized into a ROOT and four PHASES for use with computers with chain (overlay) facilities. This procedure is well described in the documentation. FORTRAN IV (IBM 360) Lines of Code: 2325 Recommended Citation: R. E. Bruns, QCPE 11, 240 (1974). |