Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

作者：Vincenzo Barone, Maurizio Cossi · 发表于：The Journal of Physical Chemistry A · 年份：1998 · DOI：10.1021/jp9716997 · 被引用次数：10198 · 研究领域：Spectroscopy and Quantum Chemical Studies、Free Radicals and Antioxidants、Photochemistry and Electron Transfer Studies

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered. The calculated solvation energies for 19 neutral molecules in water are found in very good agreement with experimental data; the solvent-induced geometry relaxation is studied for some closed and open shell molecules, at HF and DF levels. The computational times are very satisfying: the self-consistent energy evaluation needs a time 15−30% longer than the corresponding procedure in vacuo, whereas the calculation of energy gradients is only 25% longer than in vacuo for medium size molecules.