Ab Initio Methods for Chiroptical Properties of Large Molecules

弗吉尼亚理工学院和州立大学的T.Daniel Crawford在理论和计算化学计划的支持下，开发了提供大手性分子光学性质的准确预测的方法。这些方法是基于规范和原点不变的耦合团簇理论的重新表述。这种方法是系统可测试和收敛的。这种方法的一种缩小比例的实现正在开发中，它将允许计算最多几十个原子的分子。应用包括旋光度和圆二色谱的计算，以及与实验的直接比较。这项工作正在产生更广泛的影响，因为在这项工作中开发的方法可以通过PSI3程序套件免费获得。成功实施所提出的方法将为确定天然产物的绝对立体化学提供有价值的见解。教育努力包括培训下一代科学家掌握一系列与计算科学相关的技能。教育实验室计划正在扩大，以包括本科生水平的计算实验室实验。

T. Daniel Crawford of Virginia Polytechnic Institute and State University is supported by the Theoretical and Computational Chemistry Program to develop methods to provide accurate predition of the optical properties of large chiral molecules. The methods are based on a gauge- and origin-invariant reformulation of coupled cluster theory. This approach is systematically testable and convergent. A reduced-scaling implementation of this method is under development that will allow calculations of molecules with up to several dozen atoms. Applications include calculations of optical rotation and circular dichroism spectra, and direct comparison with experiment. This work is having a broader impact in that the methods developed in this work are freely available through the PSI3 program suite. Success in implementing the proposed methods will provide valuable insight in assigning absolute stereochemistry of natural products. Educational efforts include training the next generation of scientists in a set of skills related to computational science. The educational laboratory program is being expanded to include computational laboratory experiments at the undergraduate level.