|
438. MNDOC: Correlated Semi-Empirical Calculations
with Geometry Optimization
by Walter Thiel, Fachbereich Physikalische Chemie der Philipps-UniversitO(a,,)t, Hans-Meerwein-Strasse, D- 3550 Marburg, West Germany N.B.: This program is a single precision calculation which runs on a Telefunken TR440. IBM users will have to double precision this system. CDC users should have few problems with it. The program has been designed for studies of potential surfaces using semi-empirical MNDOC wavefunctions (modified neglect of diatomic overlap, with electron correlation). In addition, the program performs semi- empirical SCF calculations according to MNDO, MINDO/3 and CNDO/2 approximations. The available parameters are included, e.g., in MNDOC for the elements H, C, N, O; in MNDO for the elements H, Li-F, Al-Cl. Equilibrium geometries on potential surfaces are located by the DFP (Davidon-Fletcher-Powell) algorithm. The present program supersedes QCPE 353, since it contains all previous options and offers many additional choices. Input instructions and operating details are described in the documentation and in the COMMENT cards within the program. Eight sample decks and associated outputs are provided. _________ References: 1 MNDOC: W. Thiel, J. Am. Chem. Soc., 103, 1413, 1420 (1981). 2 MNDO: M.J.S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899 (1977). 3 MINDO/3: R. C. Bingham, M.J.S. Dewar and D. H. Lo, J. Am. Chem. Soc., 97, 1285 (1975). 4 CNDO/2: J. A. Pople and G. A. Segal, J. Chem. Phys., 44, 3289 (1966). 5 DFP: R. Fletcher and M.J.D. Powell, Comput. J., 6, 163 (1963); W. C. Davidon, Comput. J., 10, 406 (1968). _________ FORTRAN IV Lines of Code: 8296 |