Ab initio converse NMR approach for pseudopotentials

Article

关键词: CHEMICAL-SHIFTS;    STACKING INTERACTIONS;    SYSTEMS;    DNA;   

DOI  :  10.1103/PhysRevB.81.184424

来源: SCIE

【 摘 要 】

We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 101101 (2009)] such that it can be used in conjunction with norm-conserving, nonlocal pseudopotentials. This extension permits the efficient ab initio calculation of NMR chemical shifts for elements other than hydrogen within the convenience of a plane-wave pseudopotential approach. We have tested our approach on several finite and periodic systems, finding very good agreement with established methods and experimental results.

【 授权许可】

Free