Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
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DOI：
10.1021/jp9716997
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发表时间：
1998-03-12
影响因子：
2.9
通讯作者：
Cossi, M
中科院分区：
文献类型：
--
作者：
Barone, V;Cossi, M
介绍了类导体屏蔽溶剂化模型(COSMO)在GAUSSIAN94程序中的一种新实现。它允许Hartree-Fock(HF)、密度泛函(DF)和I-IF后能量以及HF和DF梯度计算：空穴根据分子形状建模，使用最近优化的参数，并考虑了静电和非静电对能量和梯度的贡献。计算的19个中性分子在水中的溶剂化能与实验数据符合得很好；在HF和DF水平上研究了一些闭壳和开壳分子的溶剂诱导几何驰豫。计算时间非常令人满意：对于中等大小的分子，自洽能量计算所需的时间比真空中相应的过程长15-30%，而能量梯度的计算仅比真空中长25%。
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-I-IF 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.