| On the Importance of CP-corrected Gradient Optimization in the Study of Hydrogen Bonded Systems |
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| 作者姓名： | 王伟周 蒲雪梅 郑文旭 黄宁表 田安民 |
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| 作者单位： | [1]DepartmentofChemistry,SichuanUniversity,Chengdu,Sichuan610064,China [2]DepartmentofBiologyandChemistry,CityUniversityofHongKong,Kowloon,HongKong,China |
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| 基金项目： | ProjectsupportedbytheSpecialResearchFoundationofDoctoralEducationofChineseUniversity (No .2 0 0 2 0 610 0 2 4)andtheStrategicGrant (No .70 0 13 5 1)ofCityUniversityofHongKong |
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| 摘 要： | Geometries, harmonic vibrational frequencies and interaction energies of the water-hydrogen sulfide dimer, hydrogen fluoride dimer and glycine zwitterion-water dimer were determined by the counterpoise-corrected (CP-corrected) gradient optimization that explicitly corrects for the basis set superpusition error (BSSE) and CP-uncorrected (normal) gradient opfimization respectively at the B3LYP and MP2 levels of theory, employing the popular Pople‘s standard 6-31G(d), 6-31G(d,p) and 6-311 G(d,p) basis sets in order to assess the importance of CP-corrected gradient optimiTation in the study of hydrogen bonded systems. The normal optimization of these three H-bonded systems obtained using these popular basis sets all yielded erratic results, whereas use of CP-corrected gradient optimization led to consistent results with those from larger basis sets. So this CP receipt becomes useful and necessary to correctly describe large systems, where the use of small basis sets may be necessary.
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| 关 键 词： | 从头计算 密度泛函理论 基集叠加误差 CP-校正梯度最优化 氢键键合体系 超分子化学 |
On the Importance of CP-corrected Gradient Optimization in the Study of Hydrogen Bonded Systems |
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| WANG,Wei-Zhou a PU,Xue-Mei a ZHENG,Wen-Xu aWONG,Ning-Bew b TIAN,An-Min,a a.On the Importance of CP-corrected Gradient Optimization in the Study of Hydrogen Bonded Systems[J].Chinese Journal of Chemistry,2003,21(12):1586-1590. |
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| Authors: | WANG Wei-Zhou a PU Xue-Mei a ZHENG Wen-Xu aWONG Ning-Bew b TIAN An-Min a a |
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| Institution: | WANG,Wei-Zhou a PU,Xue-Mei a ZHENG,Wen-Xu aWONG,Ning-Bew b TIAN,An-Min,a a Department of Chemistry,Sichuan University,Chengdu,Sichuan 610064,China b Department of Biology and Chemistry,City University of Hong Kong,Kowloon,Hong Kong,China |
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| Abstract: | Geometries,harmonic vibrational frequencies and interaction energies of the water-hydrogen sulfide dimer,hydrogen fluoride dimer and glycine zwitterion-water dimer were determined by the counterpoise-corrected (CP-corrected) gradient optimization that explicitly corrects for the basis set superposition error (BSSE) and CP-uncorrected (normal) gradient optimization respectively at the B3LYP and MP2 levels of theory,employing the popular Pople's standard 6-31G(d),6-31G(d,p) and 6-311++G(d,p) basis sets in order to assess the importance of CP-corrected gradient optimization in the study of hydrogen bonded systems. The normal optimization of these three H-bonded systems obtained using these popular basis sets all yielded erratic results,whereas use of CP-corrected gradient optimization led to consistent results with those from larger basis sets. So this CP receipt becomes useful and necessary to correctly describe large systems,where the use of small basis sets may be necessary. |
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| Keywords: | ab initio calculation density functional theory BSSE CP-corrected gradient optimization |
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