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Chem., 12:320-341, 1991. E. Anders, R. Koch, and P. Freunscht. Optimization and Application of Lithium Parameters for PM3. J. Comp. Chem., 14:1301-1312, 1993. W. C. Davidon. Variance algorithm for minimization. Comput. J., 10:406-410, 1968. R. Fletcher. Function minimization without evaluating derivatives - a review. Comput. J., 8:33-41, 1965. R. Fletcher and M. J. D. Powell. A Rapidly Convergent Descent Method for Minimization. Comput. J., 6:163-168, 1963. D. B. Boyd, D. W. Smith, J. J. P. Stewart, and E. Wimmer. Numerical Sensitivity of Trajectories across Conformational Energy Hypersurfaces from Geometry Optimized Molecular Orbital Calculations: AM1, MNDO, and MINDO/3. J. Comp. Chem., 9:387-398, 1988. R. N. Camp and H. F. King. An Interpolation Method for Forcing SCF Convergence. J. Chem. Phys, 75:268-274, 1981. J. J. P. Stewart. Application of Localized Molecular Orbitals to the Solution of Semiempirical Self-Consistent Field Equations. Int. J. Quant. Chem., 58:133-146, 1996. J. J. P. Stewart. Calculation of the Geometry of a Small Protein using Semiempirical Methods. J. Mol. Struc. (Theochem), pages 195-205, 1997. T. Clark. A Handbook of Computational Chemistry. Wiley, 1985. A. D. Buckingham. "Molecular Quadrupole Moments", Chemical Society (Great Britain), Quarterly Reviews, London. Vol. 13, pages 183-214, (1959).133 Alexander A. Voityuk and Notker Rösch ; AM1/d Parameters for Molybdenum, The Journal of Physical Chemistry A; 2000; 104(17); 4089-4094.
134 Angew. Chem. Int. Ed. (Engl.) 29, 10442 (1990).
135 J. C. S. Chem. Comm. 765, (1992).
136 M. J. S. Dewar and J. A. Hashmall, C. G. Venier, J. Am. Chem. Soc., 90, 1953 (1968); M.J. S. Dewar and N. Trinajstic, J. Chem. Soc.,A, 1220 (1971).
137 G. B. Rocha, R. O. Freire, N. B. da Costa Jr., G. F. de Sá and A. M. Simas, Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III), Inorg. Chem., 44, 3299:3310 (2004).Inorg. Chem. 2005, 44, 3299-3310
138 J. J. P. Stewart, Optimization of Parameters for Semiempirical Methods IV: Extension of MNDO, AM1, and PM3 to more Main Group Elements, J. Mol. Model. 10, 155-164 (2004).
139
Nivan B. da Costa Jr., Ricardo O. Freire,, Gerd B. Rocha,, Alfredo M. Simas, Sparkle model for the AM1 calculation of dysprosium (III) complexes, Inorg. Chem. Comm. 8, 831:835 (2005).140 Nivan B. da Costa Jr.,, Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas, Sparkle/AM1 modeling of holmium (III) complexes, Polyhedron (in press).
141 Cristiano C. Bastos, Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas, Sparkle model for AM1 calculation of neodymium(III) coordination compounds, Journal of Photochemistry and Photobiology (in press)
142 Ricardo O. Freire,, Nivan B. da Costa Jr., Gerd B. Rocha, Alfredo M. Simas, Modeling lanthanide coordination compounds: Sparkle/AM1 parameters for praseodymium (III), Journal of Organometallic Chemistry, 690, 40994102 (2005)
143 Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas, Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III), Chem. Phys. Lett. 411, 6165 (2005).
144 Ricardo O. Freire,, Nivan B. da Costa Jr., Gerd B. Rocha, Alfredo M. Simas, Modeling Lanthanide Complexes: Sparkle/AM1 Parameters for Ytterbium (III)
145 Rocha, G.B., D.Sc. Thesis, Departamento de Química Fundamental da Universidade Federal de Pernambuco, Brazil (2002). Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50.590-470, Recife, PE, Brazil, "Development and parametrization of semiempirical models for the calculation of organic molecules and complexes of lanthanide and actinide ions."
146 Rocha, G.B., R.O. Freire, A.M. Simas, and J.J.P. Stewart., RM1: A Reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comp. Chem., 27(10): 1101-1111 (2006).
147 MOPAC2009, James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, HTTP://OpenMOPAC.net (2008).
148 Stewart J. J. P., Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements J. Mol. Modeling 13, 1173-1213 (2007).
149 R.O.Freire and A.M.Simas, to be submitted
150 M. J. S. Dewar and H. S. Rzepa, "Ground States of Molecules. 39. MNDO Results for Molecules Containing Beryllium" J. Am. Chem. Soc 100, 777-784 (1978).
151 MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, HTTP://OpenMOPAC.net (2012).
152 Stewart J. J. P., Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters J. Mol. Modeling 19, 1-32 (2013).
153 MOPAC2016, James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, HTTP://OpenMOPAC.net (2016).