LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules.

@article{Anikin2004LocalSCFMF,
  title={LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules.},
  author={Nikolay A. Anikin and Victor M. Anisimov and Vladislav L. Bugaenko and Vladimir V Bobrikov and Andriy Andreyev},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 3},
  pages={1266-70}
}
A linear-scaling semiempirical method, LocalSCF, has been proposed for the quantum-chemical calculations of ultralarge molecular systems by treating the large-scale molecular task as a variational problem. The method resolves the self-consistent field task through the finite atomic expansion of weakly nonorthogonal localized molecular orbitals. The inverse overlap matrix arising from the nonorthogonality of the localized orbitals is approximated by preserving the first-order perturbation term… CONTINUE READING