• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
【24h】

Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

机译：比较局部，梯度校正和混合密度泛函模型在预测红外强度方面的性能

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Density functional theory has been used to calculate infrared (IR) intensities for a series of molecules (KF, CO, H2O, HCN, CO2, C2H2, H2CO, NH3, C2H4, CH2F2, CH2Cl2, and CH2Br2) in an effort to evaluate relative performance of different functionals. The methods employed in this study comprise most of the popular local, gradient-corrected, and hybrid functionals, namely, S-VWN, S-PL, B-LYP, B-P86, B-PW91, B3-LYP, B3-P86, and B3-PW91. Calculations were carried out using various qualities of split valence basis sets augmented with diffuse and polarization functions, both to determine basis set dependence and to evaluate the limit performance. Computed intensities were compared with results from conventional correlated ab initio methods (MP2 and QCISD). Hybrid functionals give results in closest agreement with QCISD over the other methods surveyed. Local and gradient-corrected methods performed remarkably alike, both are comparable to MP2, and outperform Hartree-Fock. Hartree-Fock intensities can be dramatically improved by scaling, making them similar to MP2 results. (C) 1998 American Institute of Physics. [S0021-9606(98)30748-5]. [References: 45]
机译：密度泛函理论已用于计算一系列分子（KF，CO，H2O，HCN，CO2，C2H2，H2CO，NH3，C2H4，CH2F2，CH2Cl2和CH2Br2）的红外（IR）强度不同功能的性能。本研究中使用的方法包括大多数流行的局部，梯度校正和混合功能，即S-VWN，S-PL，B-LYP，B-P86，B-PW91，B3-LYP，B3-P86 ，以及B3-PW91。使用各种质量的分裂价基集进行了计算，并增加了扩散和极化函数，以确定基集依赖性并评估极限性能。将计算强度与常规相关的从头算方法（MP2和QCISD）的结果进行了比较。与其他调查方法相比，混合功能可以使结果与QCISD最为吻合。局部和梯度校正的方法非常相似，都可以与MP2媲美，并且胜过Hartree-Fock。通过缩放可以显着改善Hartree-Fock强度，使其与MP2结果相似。 （C）1998美国物理研究所。 [S0021-9606（98）30748-5]。 [参考：45]

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号