Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.

@article{Grimme2005AccurateCO,
  title={Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.},
  author={Stefan Grimme},
  journal={The journal of physical chemistry. A},
  year={2005},
  volume={109 13},
  pages={3067-77}
}
  • Stefan Grimme
  • Published 2005 in The journal of physical chemistry. A
Three MP2-type electron correlation treatments and standard density functional theory (DFT) approaches are used to predict the heats of formation for a wide variety of different molecules. The SCF and MP2 calculations are performed efficiently using the resolution-of-the-identity (RI) approximation such that large basis set (i.e., polarized valence quadruple-zeta quality) treatments become routinely possible for systems with 50-100 atoms. An atom equivalent scheme that corrects the calculated… CONTINUE READING

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