An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set

Feller D.; Peterson KA.

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An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set

机译：使用环境分子科学实验室的计算结果数据库和高斯2集检查电子结构方法中的固有误差

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The Gaussian-2 (G2) collection of atoms and molecules has been studied with Hartree-Fock and correlated levels of theory, ranging from second-order perturbation theory to coupled cluster theory with noniterative inclusion of triple excitations. By exploiting the systematic convergence properties of the correlation consistent family of basis sets, complete basis set limits were estimated for a large number of the G2 energetic properties. Deviations with respect to experimentally derived energy differences corresponding to rigid molecules were obtained for 15 basis set/method combinations, as well as the estimated complete basis set limit. The latter values are necessary for establishing the intrinsic error for each method. In order to perform this analysis, the information generated in the present study was combined with the results of many previous benchmark studies in an electronic database, where it is available for use by other software tools. Such tools can assist users of electronic structure codes in making appropriate basis set and method choices that will increase the likelihood of achieving their accuracy goals without wasteful expenditures of computer resources. (C) 1998 American Institute of Physics. [References: 69]

机译：原子和分子的高斯2（G2）集合已经用Hartree-Fock及其相关理论水平进行了研究，范围从二阶微扰理论到耦合三元激发的非重复包含簇理论。通过利用相关一致性基类族的系统收敛性，可以估算出大量G2能量性质的完整基类极限。对于15个基础集/方法组合以及估计的完整基础集限制，获得了与刚性分子相对应的实验得出的能量差的偏差。后一种值对于建立每种方法的固有误差是必需的。为了执行此分析，将本研究中生成的信息与许多以前的基准研究结果合并到一个电子数据库中，该数据库可供其他软件工具使用。这样的工具可以帮助电子结构代码的用户做出适当的基础集和方法选择，这将增加实现其准确性目标的可能性，而不会浪费计算机资源。（C）1998美国物理研究所。 [参考：69]

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《The Journal of Chemical Physics》 |1998年第1期|共23页
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Feller D.; Peterson KA.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Configuration-interaction calculations; Total atomization energies; Vibration-rotation interaction; Higher-derivative methods; Wave-functions; Benchmark calculations; Harmonic frequencies; Systematic sequences; Polyatomic-molecules; Dissociation-energy;

机译：构型相互作用计算;总雾化能;振动-旋转相互作用;高阶导数法;波函数;基准计算;谐波频率;系统序列;多原子分子;离解能;

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1. An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set [J] . Feller D., Peterson KA. The Journal of Chemical Physics . 1998,第1期

机译：使用环境分子科学实验室的计算结果数据库和高斯2集检查电子结构方法中的固有误差
2. Intrinsic local constituents of molecular electronic wave functions.II.Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH,H2BH2BH2,H2CO and the isomerization HNO → NOH [J] . Joseph Ivanic, Klaus Ruedenberg Theoretical chemistry accounts . 2008,第1a3期

机译：分子电子波函数的本征局部组成。II。分子内在取向准原子分子轨道的电子结构分析，分子为FOOH，H2BH2BH2，H2CO和异构化HNO→NOH
3. Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO → NOH [J] . Joseph Ivanic, Klaus Ruedenberg Theoretical Chemistry Accounts . 2008,第1a3期

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4. Status of he accelerator facility at the environmental molecular sciences laboratory [C] . D.E.McCready, S.Thevuthasan, W.Jiang, International conference on application of accelerators in research and industry . 1999

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An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set

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