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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.
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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).
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FORTRAN IV
Lines of Code: 8296
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