Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 116, Issue 1-3, Pages 316-325Publisher
SPRINGER
DOI: 10.1007/s00214-005-0066-0
Keywords
DFT; SCC-DFTB; dispersion interaction; QM/MM; excited states; TD-DFT; hydrogen bonds; proton transfer
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The Self-consistent charge density functional tight-binding (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 expression. Here, we review in detail the application of SCC-DFTB to biological systems and several extensions of the original formalism. The biological systems discussed turn out to be a challenge for DFT due to the occurrence of weak binding forces and charge transfer problems, both of which are not properly described by recent DFT-GGA functionals. Possible solutions and alternative strategies are presented and the role of SCC-DFTB in a general quantum chemical approach to biological systems is discussed.
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