Systematic study of the performance of density functional theory methods for prediction of energies and geometries of organoselenium compounds

Heverly-Coulson G.S.; Boyd R.J.

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Systematic study of the performance of density functional theory methods for prediction of energies and geometries of organoselenium compounds

机译：系统研究密度泛函理论方法对有机硒化合物能量和几何构型的预测

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A variety of density functional theory (DFT) methods are paired with Pople basis sets of varying sizes and evaluated for use with organoselenium compounds. The ability of each method to predict reliable geometries and energies is determined through comparison with quadratic configuration interaction with single and double excitations (QCISD) results. The recommended procedure for accurate prediction of energies and geometries is to use the B3PW91 functional with the 6-311G(2df,p) basis set. The B3PW91/6-31G(d,p) level of theory gives almost identical geometries as larger basis sets, so geometries can be predicted at this level for computational efficiency.

机译：各种密度泛函理论（DFT）方法与各种大小的Pople基础集配对使用，并评估了与有机硒化合物一起使用的能力。通过与具有单激励和双激励（QCISD）结果的二次结构相互作用进行比较，可以确定每种方法预测可靠几何形状和能量的能力。准确预测能量和几何形状的推荐步骤是使用B3PW91功能和6-311G（2df，p）基组。 B3PW91 / 6-31G（d，p）的理论水平提供了与大型基集几乎相同的几何形状，因此可以在此水平上预测几何形状以提高计算效率。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第18期|共5页
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Heverly-Coulson G.S.; Boyd R.J.;
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机译：系统研究密度泛函理论方法对有机硒化合物能量和几何构型的预测
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Systematic study of the performance of density functional theory methods for prediction of energies and geometries of organoselenium compounds

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