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315. CNDO/M: MO Calculation in the CNDO Approximation
with CI
by H. H. Jaff et al., Department of Chemistry, University of Cincinnati, Cincinnati, Ohio 45221 This program is a general-purpose combination of the CNDO/S and CNDO/2 programs, with many options provided. The basic references for CNDO/S are as follows: 1. J. Del Bene and H. H. JaffO(e,+), J. Chem. Phys., 48, 1807 (1968); J. Chem. Phys., 48, 4050 (1968); J. Chem. Phys., 49 (1968); and J. Chem. Phys., 50, 1126 (1969). 2. R. L. Ellis, G. Kuehnlenz, and H. H. JaffO(e,+), Theoret. Chim. Acta, 26, 131 (1972). 3. H. M. Chang, H. H. Jaff, and C. A. Masmanidis, J. Phys. Chem., 1109, 1118 (1975). Other references are cited in these papers. The program provides for open-shell calculations as well as for closed shells and for a number of special options, such as spin-orbit coupling. Provisions are made for the later addition of some modifications now in the development stage. The program permits multiple calculations to be made by arranging input according to the input list in sequence one behind the next. It also permits multiple calculations using the same geometry, integrals, and semiempirical parameters without recalculations of the overlap and gamma matrices, particularly for several excited states of the same molecule. This system represents continued development of QCPE 174. As with QCPE 174, a PL/I pre-processor is essential to the overall execution of the system. This factor requires users without PL/I capabilities to do a certain amount of programming modification in order to utilize the basic FORTRAN calculation. FORTRAN IV (IBM) and PL/I (IBM) Lines of Code: 5970 Recommended Citation: H. H. JaffO(e,+) et al., QCPE 11, 315 (1976). |