半经验量子力学方法中修正非共价相互作用的新方法。多方位抽样的重要性
A New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods. The Importance of Multiple-Orientation Sampling
摘要：
提出了一种改进半经验量子力学（SQM）方法描述非共价相互作用性能的新方法。为了展示该策略，选择了PM 6哈密顿量，尽管一般来说，该过程可以应用于其他半经验哈密顿量和不同的方法。以这种方式，从CCSD（T）-PM 6相互作用能差的拟合中导出对PM 6的分析校正。选择一组小分子作为常见官能团的代表，并对相互作用分子对的最相关取向进行分子间势能曲线评价。由此产生的方法，称为PM 6-FGC（来自官能团校正），显着提高了PM 6和以前的校正SQM方法的性能，并显示了在参考数据集中包括足够数量的相互作用分子的取向的重要性，以获得良好平衡的描述。
英文摘要：
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the procedure can be applied to other semiempirical Hamiltonians and to different methodologies. In this way, analytical corrections to PM6 were derived from fits to CCSD(T) - PM6 interaction energy differences. A set of small molecules was selected as representative of the common functional groups, and intermolecular potential energy curves were evaluated for the most relevant orientations of interacting molecular pairs. The resulting method, called PM6-FGC (from Functional Group Corrections), significantly improves the performance of PM6 and previous corrected SQM methods, and shows the importance of including a sufficient number of orientations of the interacting molecules in the reference data set in order to obtain well-balanced descriptions.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
