| 密度泛函计算中基组的收敛现象:强成键体系CO分子 |
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| 引用本文： | 黄莺,雷志丹,张晓青,李龙. 密度泛函计算中基组的收敛现象:强成键体系CO分子[J]. 湖南师范大学自然科学学报, 2011, 34(5): 50-54 |
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| 作者姓名： | 黄莺 雷志丹 张晓青 李龙 |
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| 作者单位： | 湖南中医药大学药学院,中国长沙,410208 |
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| 基金项目： | 湖南省自然科学基金资助项目(11JJ5065); 湖南省大学生研究性学习和创新性实验计划项目(湘教通[2011]272号) |
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| 摘 要： | 探讨了用密度泛函理论中7个常见交换-相关密度泛函及8种常见Dunning调和相关基组处理CO分子的三种性质(平衡键长、谐振基频和离解能)时表现出的基组收敛现象.用Dunning的单指数插补法,求得了上述性质的全基组极限值.用扩展的调和相关基组,发现键长的系统误差在0.002 9 (LDA)到0.007 3 A(BP86...
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| 关 键 词： | 密度泛函理论 基组收敛 调和相关基组 |
Basis Set Convergence Phenomenon in Density Functional Theory: CO as an Example of Strongly Bonded Systems |
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| HUANG Ying,LEI Zhi-dan,ZHANG Xiao-qing,LI Long. Basis Set Convergence Phenomenon in Density Functional Theory: CO as an Example of Strongly Bonded Systems[J]. Journal of Natural Science of Hunan Normal University, 2011, 34(5): 50-54 |
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| Authors: | HUANG Ying LEI Zhi-dan ZHANG Xiao-qing LI Long |
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| Affiliation: | HUANG Ying*,LEI Zhi-dan,ZHANG Xiao-qing,LI Long |
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| Abstract: | In this work we systematically investigate the basis set convergence phenomenon with seven commonly used approximate exchange-correlation energy density functionals and eight Dunning correlated basis sets for three physicochemical properties,equilibrium bond distance,first harmonic frequency,and dissociation energy,of the CO molecule.By employing Dunning's single-exponent extrapolation approach,we have obtained the complete basis set limit for these properties.With the augmented correlation basis sets emplo... |
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| Keywords: | density functional theory basis set convergence correlated basis set |
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