报告题目： 大体系NMR谱的从头算研究
报告人：Rika Kobayashi
报告时间：5月12日周四10:15
报告地点：校本部E106会议室，永利量子与分子结构国际中心SHU ICQMS
邀请人：Jeffrey Reimers，任伟
报告摘要:
Rika Kobayashi*, Roger Amos and Michael A. Collins†
* ANU Supercomputer Facility, Leonard Huxley Bldg 56, Mills Rd, Canberra, ACT, 2601, AUSTRALIA
† Research School of Chemistry, Australian National University, Canberra, 2601, AUSTRALIA
Email: Rika.Kobayashi@anu.edu.au
Quantum chemical property calculations have long been established as invaluable tools to aid experimentalists. NMR spectroscopy is an area that ab initio methods have been able to provide predictions to good accuracy for small molecules. Unfortunately, many of the systems for which NMR is widely used to determine structure, especially biomolecules, are of a size that still remain impractical for such calculations. However, recognising nuclear shielding is a local physical property, fragmentation methods are gaining increased popularity for the application of ab initio NMR calculations. To this purpose, we investigate the Systematic Molecular Fragmentation by Annihilation [1] and Fragmentation Molecular Orbital [2] methods together with the locally dense basis approach [3] to judge its feasibility for accurate NMR predictions for large systems. Factors considered are the method of fragmentation, accuracy of the underlying ab initio method and the problems involved in modeling real systems.
1. D.M. Reid and M. A. Collins, Phys.Chem.Chem.Phys 17, 5314 (2015).
2. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, M. Uebayasi, Chem. Phys. Lett. 313, 701-706 (1999) .
3. D.M. Reid, R. Kobayashi and M. A. Collins, J. Chem. Theory Comput. 10, 146 (2014).
