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with the parameters fitted to experiment from the correlated calculation. In this way, the method should give better results for systems where correlation is particularly important and different from that in the ground state molecules from the MNDO training set. This includes excited states and
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transition states. However, Cramer argues that "the model has not been compared to other NDDO models to the extent required to assess whether the formalism fulfills its potential."
313:
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Thiel, Walter; Voityuk, Alexander A. (1996). "Extension of MNDO to d
Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group".
207:
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Dewar, Michael J. S.; Thiel, Walter (1977). "Ground states of molecules. 38. The MNDO method. Approximations and parameters".
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111:, also from W. Thiel's group, explicitly adds correlation effects though second order
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Thiel, Walter (1981). "MNDOC study of reactive intermediates and transition states".
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Thiel, Walter (1981). "The MNDOC method, a correlated version of the MNDO model".
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Thiel, Walter (1996). "Perspectives on
Semiempirical Molecular Orbital Theory".
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Schweig, Armin; Thiel, Walter (1981). "MNDOC study of excited states".
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integral approximation. Similarly, this method replaced the earlier
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90:, which are similar but have different parameterisation methods.
194:. Advances in Chemical Physics. Vol. 93. pp. 703–757.
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36:
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Later, it was essentially replaced by two new methods,
31:calculation of molecular electronic structure in
97:, which adds d functions, is widely used for
8:
93:The extension by W. Thiel's group, called
47:program and was developed in the group of
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285:Journal of the American Chemical Society
264:Journal of the American Chemical Society
243:Journal of the American Chemical Society
133:Journal of the American Chemical Society
37:Neglect of Diatomic Differential Overlap
314:Semiempirical quantum chemistry methods
228:Essentials of Computational Chemistry
7:
21:Modified Neglect of Diatomic Overlap
14:
182:11858/00-001M-0000-0027-C145-2
1:
161:Journal of Physical Chemistry
101:compounds. It is included in
192:Advances in Chemical Physics
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200:10.1002/9780470141526.ch10
43:method. It is part of the
51:. It is also part of the
33:computational chemistry
232:. John Wiley. p.
224:Cramer, C. J. (2002).
35:. It is based on the
297:10.1021/ja00396a023
276:10.1021/ja00396a022
255:10.1021/ja00396a021
145:10.1021/ja00457a004
113:perturbation theory
209:978-0-470-14152-6
173:10.1021/jp952148o
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270:(6): 1420–1425.
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27:method for the
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25:semi-empirical
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291:(6): 1425.
103:GAMESS (UK)
65:GAMESS (UK)
57:GAMESS (US)
167:(2): 616.
120:References
79:programs.
61:PC GAMESS
308:Category
69:Gaussian
29:quantum
206:
153:MNDO/d
95:MNDO/d
218:MNDOC
109:MNDOC
53:AMPAC
45:MOPAC
41:MINDO
23:is a
19:, or
204:ISBN
125:MNDO
86:and
77:CP2K
75:and
73:ORCA
17:MNDO
293:doi
289:103
272:doi
268:103
251:doi
247:103
234:135
196:doi
177:hdl
169:doi
165:100
141:doi
88:AM1
84:PM3
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