Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.

@article{Minenkov2017HeatsOF,
  title={Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.},
  author={Yury Minenkov and Heng Wang and Zhandong Wang and S Mani Sarathy and Luigi Cavallo},
  journal={Journal of chemical theory and computation},
  year={2017},
  volume={13 8},
  pages={3537-3560}
}
Computational electronic structure calculations are routinely undertaken to predict thermodynamic properties of various species. However, the application of highly accurate wave function theory methods, such as the "gold standard" coupled cluster approach including single, double, and partly triple excitations in perturbative fashion, CCSD(T), to large molecules is limited due to high computational cost. In this work, the promising domain based local pair natural orbital coupled cluster… CONTINUE READING
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