• DOI:10.1021/JA00105A030
Corpus ID: 10518482

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

@article{Tannor1994AccurateFP,
  title={Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory},
  author={D. Tannor and B. Marten and R. Murphy and R. Friesner and D. Sitkoff and A. Nicholls and B. Honig and M. Ringnalda and W. Goddard},
  journal={Journal of the American Chemical Society},
  year={1994},
  volume={116},
  pages={11875-11882}
}

• D. Tannor, B. Marten, +6 authors W. Goddard
• Published 1994
• Physics
• Journal of the American Chemical Society

In this paper, we combine high-level ab initio quantum chemical calculations with a continuum description of the solvent to obtain accurate solvation free energies of organic solutes in water. By using correlated wave functions at the generalized valence bondperfect pairing (GVB-PP) level, we are able to efficiently produce accurate gas-phase charge distributions. These are then used to obtain solvation energies in a self-consistent formalism which cycles through quantum chemical calculations… Expand