CALCULATION OF MOLECULAR GEOMETRIES, RELATIVE CONFORMATIONAL ENERGIES, DIPOLE MOMENTS, AND MOLECULAR ELECTROSTATIC POTENTIAL FITTED CHARGES OF SMALL ORGANIC MOLECULES OF BIOCHEMICAL INTEREST BY DENSITY FUNCTIONAL THEORY [Review]

Stamant A.; Kollman PA.; Cornell WD.

首页> 外文期刊>Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological >CALCULATION OF MOLECULAR GEOMETRIES, RELATIVE CONFORMATIONAL ENERGIES, DIPOLE MOMENTS, AND MOLECULAR ELECTROSTATIC POTENTIAL FITTED CHARGES OF SMALL ORGANIC MOLECULES OF BIOCHEMICAL INTEREST BY DENSITY FUNCTIONAL THEORY [Review]

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CALCULATION OF MOLECULAR GEOMETRIES, RELATIVE CONFORMATIONAL ENERGIES, DIPOLE MOMENTS, AND MOLECULAR ELECTROSTATIC POTENTIAL FITTED CHARGES OF SMALL ORGANIC MOLECULES OF BIOCHEMICAL INTEREST BY DENSITY FUNCTIONAL THEORY [Review]

机译：用密度泛函理论计算生物化学小有机分子的分子几何形状，相对构象能量，偶极矩和静电电位拟合电荷[综述]

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Density functional theory is tested on a large ensemble of model compounds containing a wide variety of functional groups to understand better its ability to reproduce experimental molecular geometries, relative conformational energies, and dipole moments. We find that gradient-corrected density functional methods with triple-zeta plus polarization basis sets reproduce geometries well. Most bonds tend to be approximately 0.015 Angstrom longer than the experimental results. Bond angles are very well reproduced and most often fall within a degree of experiment. Torsions are, on average, within 4 degrees of the experimental values. For relative conformational energies, comparisons with Hartree-Fock calculations and correlated conventional ab initio methods indicate that gradient-corrected density functionals easily surpass the Hartree-Fock approximation and give results which are nearly as accurate as MP2 calculations. [References: 101]

机译：在包含多种官能团的大量模型化合物中测试了密度泛函理论，以更好地了解其再现实验分子几何形状，相对构象能和偶极矩的能力。我们发现具有三点加极化基础集的梯度校正密度泛函方法很好地再现了几何形状。大多数键往往比实验结果长约0.015埃。键角再现非常好，并且大多数情况下属于实验程度。扭转平均在实验值的4度以内。对于相对构象能量，与Hartree-Fock计算和相关的常规从头算方法的比较表明，梯度校正的密度泛函很容易超过Hartree-Fock逼近，其结果几乎与MP2计算一样准确。 [参考：101]

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《Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological》 |1995年第12期|共24页
作者
Stamant A.; Kollman PA.; Cornell WD.;
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正文语种 eng
中图分类化学;
关键词
Gaussian-basis sets; Mechanics mm3 calculations; Force-field; Electronic-structure; Row atoms; Perturbation-theory; 2nd-row compounds; Aliphatic-amines; Exchange-energy; Orbital methods;

机译：高斯基集;力学mm3计算;力场;电子结构;行原子;扰动理论;第二行化合物;脂胺;交换能量;轨道方法;

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CALCULATION OF MOLECULAR GEOMETRIES, RELATIVE CONFORMATIONAL ENERGIES, DIPOLE MOMENTS, AND MOLECULAR ELECTROSTATIC POTENTIAL FITTED CHARGES OF SMALL ORGANIC MOLECULES OF BIOCHEMICAL INTEREST BY DENSITY FUNCTIONAL THEORY [Review]

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