Scrutinizing the effects of polarization in QM/MM excited state calculations.
Scrutinizing the effects of polarization in QM/MM excited state calculations.
复制标题
仔细研究 QM/MM 激发态计算中偏振的影响。
DOI：
10.1039/c1cp22067e
复制
发表时间：
2011
期刊：
影响因子：
--
通讯作者：
J. Kongsted
中科院分区：
文献类型：
--
作者：
Kristian Sneskov;Tobias Schwabe;O. Christiansen;J. Kongsted
在本文中，我们证明了包括极化的重要性，特别是在一个完全自洽场的方式计算激发态的线性响应QM/MM方法的基础上相关的电子结构方法。我们进行了系统的调查溶剂极化效应，通过确定较低的阶极化反应场相比，充分的治疗。在这个过程中，我们强调的静态和动态反应领域的不同性质和示范方法的例子，溶剂化系统以及生物分子，包括这两个是强制性的激发态的准确描述。最终，这些发现反映了电子激发后溶剂反应场变化的重要性。在激发态QM/MM方法，将子系统之间的相互极化作为一种方法治疗大分子系统，最近的兴趣越来越大，报告的调查构成了重要的一步解剖这种计算的准确性。
In this paper we demonstrate the importance of including polarization-especially in a fully self-consistent-field manner-when calculating excited states within linear response QM/MM methods based on correlated electronic structure methods. We perform a systematic investigation of solvent polarization effects by identifying lower order polarization reaction fields as compared to the full treatment. In the process we highlight the different nature of static and dynamic reaction fields and demonstrate-by method of example on both solvated systems as well as on biomolecules-that inclusion of both of these is mandatory for an accurate description of excited states. Ultimately, these findings reflect the importance of the change in the solvent reaction field upon electronic excitations. In light of the recent increasing interest in excited state QM/MM methods incorporating mutual polarization between subsystems as a method for treating large molecular systems, the reported investigation constitutes an important step towards dissecting the accuracy of such calculations.
影响因子：
5.5
作者：
Xie, Wangshen;Gao, Jiali
通讯作者：
Gao, Jiali
影响因子：
2.9
作者：
Ghosh, Debashree;Isayev, Olexandr;Slipchenko, Lyudmila V.;Krylov, Anna I.
通讯作者：
Krylov, Anna I.