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281. CNINDO/74: CNDO and INDO Calculations of
Molecular Orbitals and Molecular Properties
by P. Dobosh, Department of Chemistry, Mount Holyoke College, South Hadley, Massachusetts 15213 and Neil S. Ostlund, Department of Chemistry, University of Arkansas, Fayetteville, Arkansas 72701 CNINDO/74 is a program for performing molecular orbital calculations as described in Approximate Molecular Orbital Theory (New York: McGraw-Hill, 1970), by J. A. Pople and D. L. Beveridge. This is a cleaner and slightly more efficient version of the original CNINDO (QCPE 141), and it also replaces FINITE (QCPE 224), a program for computing NMR coupling constants in the CNDO and INDO approximations. CNINDO/74 will do CNDO- level calculations for molecules containing elements through chlorine and INDO-level calculations for elements through fluorine.Valence-shell basis functions (1s or 2s, 2p, or 3s, 3p, 3d) are used, and up to 35 atoms or 80 basis functions are allowed per molecule. FORTRAN IV (CDC 6600) Lines of Code: 1611 Recommended Citation: P. Dobosh and N. S. Ostlund, QCPE 11, 281 (1975). |