Semiempirical Molecular Orbital Methods

Reviews in Computational Chemistry

Volumn 1, Issue , 2007, Pages 45-81

  Stewart, James J P ^a  

^a UNITED STATES AIR FORCE ACADEMY   (United States)

Author keywords

Diatomic differential overlap; Intermediate neglect of differential overlap; Reaction reaction path characterization; Self consistent field convergers; Semioempirical molecular orbital methods

Indexed keywords

MOLECULAR ORBITALS; ORBITAL CALCULATIONS;

DIATOMIC DIFFERENTIAL OVERLAP; INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP; MOLECULAR ORBITAL METHOD; REACTION PATHS; SELF-CONSISTENT FIELD;

REACTION INTERMEDIATES;

EID: 85050528342     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470125786.ch2     Document Type: Chapter

References (70)

1. W. Thiel, Tetrahedron, 44, 7393 (1988). Semiempirical Methods: Current Status and Perspectives.
2. M. J. S. Dewar, J. Am. Chem. Soc, 74,3341 (1952). A Molecular Orbital Theory of Organic Chemistry. I. General Principles; ibid., 3345. A Molecular Orbital Theory of Organic Chemistry. II. The Structure of Mesomeric Systems; ibid., 3350. A Molecular Orbital Theory of Organic Chemistry. III. Charge Displacements and Electromeric Substituents; ibid., 3353. A Molecular Orbital Theory of Organic Chemistry. IV. Free Radicals; ibid., 3355. A Molecular Orbital Theory of Organic Chemistry. V. Theories of Reactivity and the Relationship Between Them; ibid., 3357. A Molecular Orbital Theory of Organic Chemistry. VI. Aromatic Substitution and Addition.
3. M. J. S. Dewar and A. J. Harget, Proc. R. Soc. London Ser. A, 315, 443 (1970). Ground States of Conjugated Molecules. XVI. Treatment of Hydrocarbons by l.c.a.o. s.c.f. m.o.
4. J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys., 43, S129 (1965). Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures.
5. J. A. Pople and G. A. Segal, J. Chem. Phys., 43, S136 (1965). Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap.
6. J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory. McGraw-Hill, New York, 1970.
7. J. C. Slater, Phys. Rev., 36, 57 (1930). Atomic Shielding Constants.
8. C. C. J. Roothaan, Rev. Mod. Phys., 23,69 (1951). New Developments in Molecular Orbital Theory.
9. E. Hiickel, Z. Phys., 70, 204 (1931), Quanten theoretische Beitrage zum Benzolproblem. I. Die Electron enkonfiguration des Benzols. See also refs. 10 and 6.
10. A. Streirwieser, Molecular Orbital Theory for Organic Chemists. Wiley, New York, 1959.
11. J. Murrell, The Theory of the Electronic Spectra of Organic Molecules. Methuen and Wiley, New York, 1964.
12. J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Chem. Phys., 47,2026 (1967). Approximate Self-Consistent Molecular Orbital Theory. V. Intermediate Neglect of Differential Overlap.
13. R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc, 97,1285 (1975). Ground States of Molecules. XXV. MINDOJ3. An Improved Version of the MINDO Semiempirical SCF-MO Method.
14. W. C. Davidon, Comput. J., 10,406 (1968); R. Fletcher, ibid., 8, 33 (1965).
15. R. Fletcher and M. J. D. Powell, ibid., 6,163 (1963). A Rapidly Convergent Descent Method for Minimization. R. Fletcher, Practical Methods of Optimization, Unconstrained Optimization, Vol. 1. Wiley, New York, 1980.
16. A. Brown, M. J. S. Dewar, and W. W. Schoeller, J. Am. Chem. Soc, 92, 5516 (1970). MINDOJ2 Study of the Cope Rearrangement.
17. M. J. S. Dewar and E. Haselbach, J. Am. Chem. Soc, 92, 590 (1970). Ground States of cr-Bonded Molecules. IX. The MINDOJ2 Method.
18. N. Bodor, M. J. S. Dewar, A. Harget, and E. Haselbach, J. Am. Chem. Soc, 92, 3854 (1970). Ground States of (T-Bonded Molecules. X. Extension of the MINDOJ2 Method to Compounds Containing Nitrogen andJor Oxygen.
19. M. J.S. Dewar and W. Thiel, J. Am. Chem. Soc, 99,4907 (1977). Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen.
20. R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc, 97,1294 (1975). Ground States of Molecules. XXVI. MINDOJ3 Calculations for Hydrocarbons; ibid., 1302. Ground States of Molecules. XXVII. MINDOJ3 Calculations for CHON Species; ibid., 1307. Ground States of Molecules. XXVIII. MINDOJ3 Calculations for Compounds Containing Carbon, Hydrogen, Fluorine and Chlorine.
21. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc, 99,4899 (1977). Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters.
22. W. Thiel, Quant. Chem. Prog. Exch., Prog. 438 (1982). MNDOC: Correlated Semi-Empirical Calculations with Geometry Optimization.
23. M. J. S. Dewar and H. S. Rzepa, J. Am. Chem. Soc, 100, 777 (1978). Ground States of Molecules. 39. MNDO Results for Molecules Containing Beryllium.
24. M. J. S. Dewar and M. L. McKee, J. Am. Chem. Soc, 99, 5231 (1977). Ground States of Molecules. 41. MNDO Results for Molecules Containing Boron.
25. M. J. S. Dewar and H. S. Rzepa, J. Am. Ghent. Soc, 100, 58 (1978). Ground States of Molecules. 40. MNDO Results for Molecules Containing Fluorine.
26. L. P. Davis, R. M. Guidry, J. R. Williams, M. J. S. Dewar, and H. S. Rzepa, J. Contput. Ghent., 2, 433 (1981). MNDO Calculations for Compounds Containing Aluminum and Boron.
27. M. J. S. Dewar, G. Grady, E. F. Healy, and J. J. P. Stewart, Organometallks, S, 375 (1986). Revised MNDO Parameters for Silicon.
28. M. J. S. Dewar, M. L. McKee, and H. S. Rzepa, J. Am. Ghent. Soc, 100, 3607 (1978). MNDO Parameters for Third Period Elements.
29. M. J. S. Dewar and C. H. Reynolds, J. Comput. Ghem., 7,140 (1986). An Improved Set of MNDO Parameters for Sulfur.
30. M. J. S. Dewar and H. S. Rzepa, J. Comput. Ghem., 4,158 (1983). Ground States of Molecules. 53. MNDO Calculations on Molecules Containing Chlorine.
31. M. J. S. Dewar and K. M. Merz, Jr., Organometallks, 5, 1494 (1986). Ground States of Molecules. 84. MNDO Calculations for Compounds of Zinc.
32. M. J. S. Dewar, G. L. Grady, and E. F. Healy, Organometallks, 6,186 (1987). Ground States of Molecules. 73. MNDO Calculations for Compounds Containing Germanium.
33. M. J. S. Dewar and E. F. Healy, J. Comput. Ghem., 4,542 (1983). Ground States of Molecules. 64. MNDO Calculations on Molecules Containing Bromine.
34. M. J. S. Dewar, E. F. Healy, and J. J. P. Stewart, J. Comput. Ghem., 5, 358 (1984). Ground States of Molecules. 67. MNDO Calculations on Molecules Containing Iodine.
35. M. J. S. Dewar, G. L. Grady, and J. J. P. Stewart, J. Am. Ghem. Soc, 106, 6771 (1984). MNDO Calculations for Compounds Containing Tin.
36. M. J. S. Dewar, G. L. Grady, K. Merz, Jr., and J. J. P. Stewart, Organometallks, 4, 1964 (1985). MNDO Calculations for Compounds Containing Mercury.
37. M. J. S. Dewar, M. K. Holloway, G. L. Grady, and J. J. P. Stewart, Organometallks, 4,1973 (1985). Ground States of Molecules. 79. MNDO Calculations for Compounds Containing Lead.
38. J. J. P. Stewart, Quantum Chem. Prog. Exch., Prog. 455 (1983). MOPAC: A Semiempirical Molecular Orbital Program.
39. A. Komornicki and J. W. Mclver, Chem. Phys. Lett., 10, 303 (1971). Rapid Geometry Optimization for Self-Consistent Molecular Orbital Methods.
40. A. Komornicki and J. W. Mclver, J. Am. Chem. Soc, 94, 2625 (1971). Structures of Transition States in Organic Reactions. General Theory and an Application to the Cyclobutene-Butadiene Isomerization Using a Self Consistent Molecular Orbital Method.
41. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc, 107, 3902 (1985). AMI: A New General Purpose Quantum Mechanical Molecular Model.
42. J. J. P. Stewart, Comput. Chem., 13, 157 (1988). Example of the Advantage of the BFGS Geometry Optimizer over the DFP Method.
43. C. G. Broyden, J. Inst. Math. Appl., 6, 222 (1970). The Convergence of a Class of Double-Rank Minimization Algorithms. 2. The New Algorithm.
44. R. Fletcher, Comp. J., 13, 317 (1970). A New Approach to Variable-Metric Algorithms.
45. D. Goldfarb, Math. Comp., 24, 23 (1970). A Family of Variable-Metric Algorithms Derived by Variational Means.
46. D.F. Shanno, Math. Comp., 24, 647 (1970). Conditioning of Quasi-Newton Methods for Function Minimization.
47. J. J. P. Stewart, J. Comput. Chem., 10, 209 (1989). Optimization of Parameters for Semiempirical Methods. I. Method.
48. J. J. P. Stewart, J. Comput. Chem., 10, 221 (1989). Optimization of Parameters for Semiempirical Methods. II. Applications.
49. R. Carbo, J. A. Hernandez, and F. Sanz, Chem. Phys. Lett., 47, 581 (1977). Unconditional Convergence in SCF Theory: A General Level Shift Technique.
50. A. V. Mitin, J. Comput. Chem., 9,107 (1988). The Dynamic Level Shift Method for Improving the Convergence of the SCF Procedure.
51. P. Pulay, Chem. Phys. Lett., 73,393 (1980). Convergence Acceleration of Iterative Sequences. The Case of SCF Iteration.
52. R. N. Camp and H. F. King, J. Chem. Phys., 75, 268 (1981). An Interpolation Method for Forcing SCF Convergence.
53. L. P. Davis, D. Storch, and R. M. Guidry, J. Energ. Mat., 5, 89 (1987). MINDOJ3, MNDO and AMI Calculations for Nitro Compounds.
54. M. J. S. Dewar and E. G. Zoebisch, J. Mol. Struct. (Theochem), 180, 1 (1988). Extension of AMI to the Halogens.
55. M. J. S. Dewar and C. Jie, Organometallics, 6, 1486 (1987). AMI Calculations for Compounds Containing Silicon.
56. M. J. S. Dewar and C. Jie, J. Mol. Struct. (Theochem), 187, 1 (1989). AMI Parameters for Phosphorus.
57. D. B. Boyd, D. W. Smith, J. J. P. Stewart, and E. Wimmer, J. Comput. Chem., 9, 387 (1988). Numerical Sensitivity of Trajectories across Conformational Energy Hypersurfaces from Geometry Optimized Molecular Orbital Calculations: AMI, MNDO, and MINDOJ3.
58. H. Halim, N. Heinrich, W. Koch, J. Schmidt, and G. Frenking, J. Comput. Chem., 7, 93 (1986). MINDOJ3 and MNDO Calculations of Closed-and Open-Shell Cations Containing C, H, N, and O.
59. D.A. Dixon, A. Komornicki, andW. P. Kraemer, J. Chem. Phys., 81,3603 (1984). Energetics of the Protonation of CO: Implications for the Observation of HOC* in Dense Interstellar Clouds.
60. P. C. Burgers, A. A. Mommers, and J. L. Holmes, J. Am. Chem. Soc, 105, 5976 (1983). Ionized Oxycarbenes: [COH]+, [HCOH]+; [C(OH)2]+; [HC02]+, and [COOH] *, Their Generation, Identification, Heat of Formation, and Dissociation Characteristics.
61. R. H. Nobes and L. Radom, Chem. Phys., 60, 1 (1981). HOC +: An Observable Interstellar Species? A Comparison with the Isomeric and Isoelectronic Formyl Ion, Hydrogen Cyanide, and Hydrogen Isocyanide.
62. T. Koopmans, Physica (Utrecht), 1, 104 (1933). On the Relation of Wavefunctions and Eigenvalues to the Individual Electrons of Atoms.
63. D. N. Nanda and K. Jug, Theoret. Chim. Acta, 57, 95 (1980). SINDOl. A Semiempirical SCE MO Method for Molecular Binding Energy and Geometry I. Approximations and Parameterization.
64. J. Ridley and M. Zerner, Theoret. Chim. Acta, 32, 111 (1973). An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines.
65. A. D. Bacon and M. C. Zerner, Theoret. Chim. Acta, 53,21 (1979). An Intermediate Neglect of Differential Overlap Theory for Transition Metal Complexes: Fe, Co, and Cu Chlorides.
66. W. D. Edwards and M. C. Zerner, Theoret. Chim. Acta, 72, 347 (1987). A Generalized Restricted Open-Shell Fock Operator.
67. M. J. S. Dewar, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc, Faraday Trans. 2, 3, 227 (1984). Location of Transition States on Reaction Mechanisms.
68. R. H. Barrels, University of Texas Center for Numerical Analysis, Report CNA-44, Austin, Texas, 1972.
69. K. M. Dieter and J. J. P. Stewart, J. Mol. Struct. (Theochem), 163,143 (1988). Calculation of Vibrational Frequencies Using Molecular Trajectories.
70. D. G. Truhlar, R. Steekler, and M. S. Gordon, Chem. Rev., 87, 217 (1987). Potential Energy Surfaces for Polyatomic Reaction Dynamics.