Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods
✍ Scribed by Arjan van der Vaart; Kenneth M. Merz; Jr.
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 551 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Recent observations in both experimental and theoretical chemistry indicate the importance of charge transfer on the energetics and charge distribution of biomolecular systems. Here we present a detailed analysis of hydrogen-bonded complexes to assess the quality of Hartree-Fock (HF) and semiempirical methods in predicting the amount of charge transferred. We find that both HF and semiempirical methods systematically overestimate charge transfer when compared to MP2/6-311++G * * calculations. Although inclusion of electron correlation is important for a proper assessment of charge transfer, both HF/6-311++G * * and AM1 can serve as good approximations to charge transfer in biomolecular systems.