A QM / MM Implementation of the Self-Consistent Charge Density Functional Tight Binding ( SCC-DFTB ) Method

@inproceedings{CuiAQ,
  title={A QM / MM Implementation of the Self-Consistent Charge Density Functional Tight Binding ( SCC-DFTB ) Method},
  author={Qiang Cui and Marcus Elstner and Efthimios Kaxiras and Thomas Frauenheim and Martin Karplus}
}
A quantum mechanical/molecular mechanical (QM/MM) approach based on an approximate density functional theory, the so-called self-consistent charge density functional tight binding (SCC-DFTB) method, has been implemented in the CHARMM program and tested on a number of systems of biological interest. In the gas phase, SCC-DFTB gives reliable energetics for models of the triosephosphate isomerase (TIM) catalyzed reactions. The rms errors in the energetics compared to B3LYP/6-31 +G(d,p) are about 2… CONTINUE READING

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