Development of efficient ab initio methods for the accurate prediction of EPR parameters in large molecules

开发有效的从头算方法，用于准确预测大分子中的 EPR 参数

• 批准号: 221163479
• 负责人: Professor Dr. Frank Neese
• 金额: --
• 依托单位: Max-Planck-Institut für Kohlenforschung
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/221163479?language=en
• 关键词: Development; efficient; ab; initio; methods

In the second funding period of the SPP 1601 we wish to continue our work on the development of the open-shell domain based local pair natural orbital coupled cluster method with single- and double excitations (RO-DLPNO-CCSD). We expect that this method will allow first-principles based predictions of electron paramagnetic resonance spin-Hamiltonian parameters in unprecedented accuracy and, for coupled cluster methods, unprecedented efficiency. In the first funding period, several milestones were reached and we expect to produce a fully optimized code to be distributed to the scientific community within the second funding period via the ORCA program package developed by our research group. We furthermore wish to continue our successful collaboration with the group of Prof. Bennati on the analysis of electron transfer pathways in ribonucleotide reductase and to enter a collaboration with Prof. Gunnar Jeschke on EPR parameters in exchange coupled systems.

在SPP 1601的第二个资助期内，我们希望继续我们的工作，开发基于开壳层域的单激发和双激发局部对自然轨道耦合簇方法（RO-DLPNO-CCSD）。我们预计，这种方法将允许基于第一性原理的预测电子顺磁共振自旋哈密顿参数在前所未有的准确性和耦合集群方法，前所未有的效率。在第一个资助期内，我们达到了几个里程碑，我们希望在第二个资助期内通过我们研究小组开发的ORCA程序包向科学界分发一个完全优化的代码。此外，我们希望继续与Bennati教授的研究小组在核糖核苷酸还原酶电子转移途径分析方面的成功合作，并与Gunnar Jeschke教授在交换耦合系统中的EPR参数方面进行合作。