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Optimization of parameters for semiempirical methods I. Method
Abstract
A new method for obtaining optimized parameters for semiempirical methods has been developed and applied to the modified neglect of diatomic overlap (MNDO) method. The method uses derivatives of calculated values for properties with respect to adjustable parameters to obtain the optimized values of parameters. The large increase in speed is a result of using a simple series expression for calculated values of properties rather than employing full semiempirical calculations. With this optimization procedure, the rate‐determining step for parameterizing elements changes from the mechanics of parameterization to the assembling of experimental reference data.
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Cites
Thermochemical Data of Pure Substances
Barin, I. (1995) · doi:10.1002/9783527619825 · Cited by 4,241
Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Peng, B., Locascio, M., Zapol, P., Li, S., Mielke, S. L., Schatz, G. C., & Espinosa, H. D. (2008) · Nature Nanotechnology · doi:10.1038/nnano.2008.211 · Cited by 1,122
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Formation of chiral morphologies through selective binding of amino acids to calcite surface steps
Orme, C. A., Noy, A., Wierzbicki, A., McBride, M. T., Grantham, M., Teng, H. H., Dove, P. M., & DeYoreo, J. J. (2001) · Nature · doi:10.1038/35081034 · Cited by 700
Rayne, S., & Forest, K. (2009) · Journal of Environmental Science and Health, Part A · doi:10.1080/10934520903139811 · Cited by 475
Metadata
- Authors
- Stewart, J. J. P.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1989-03
- Volume
- 10
- Issue
- 2
- Pages
- 209-220
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2127336290
- Cited by
- 7,633
- References
- 1
- FWCI
- 46.01
- Type
- journal article
- Language
- en
- Open access
- closed
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