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PM3(tm) parameterization using genetic algorithms

✍ Scribed by Thomas R. Cundari; Jun Deng; Wentao Fu

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 301 KB
Volume: 77
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)77:1<421::aid-qua42>3.0.co;2-#

No coin nor oath required. For personal study only.

✦ Synopsis

PM3 tm has great potential in studying transition metals because of its speed and applicability to large complexes. However, its parameterization is not yet Ž . available for all 30 d-block metals. In this research, genetic algorithms GAs were Ž . Ž . evaluated for the development of PM3 tm parameters for technetium Tc . Initial Tc parameters were obtained by interpolation of parameters for the metals flanking it in the periodic table-molybdenum and ruthenium. Prototypical Tc compounds were chosen Ž . from the Cambridge Structural Database. The sensitivities of the 21 PM3 tm parameters were tested using different methods and their impact on molecular geometry assessed.

Ž . The fitness criterion was based on the root mean square rms of the distance matrix between calculated and crystal structures. The GA-optimized parameters improved the calculated structural accuracy by more than 50% versus interpolated parameters. In Ž addition, structural prediction bond lengths within 0.04 A, bond angles within 2Њ, . dihedral angles within 4Њ with the GA-developed parameters for Tc is competitive with Ž . those already available in PM3 tm and with that expected from high-level ab initio calculations, but in a fraction of the time.

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