Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 4, Pages 931-948Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100684s
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Funding
- NIH [R01GM084028]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0840494] Funding Source: National Science Foundation
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The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study, we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges and, second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.
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