Zuniga-Gutierrez Bernardo, Camacho-Gonzalez Monica, Simon-Bastida Patricia, Bendana-Castillo Alfonso, Calaminici Patrizia, Köster Andreas M
Departamento de Quı́mica, CINVESTAV , Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000, México.
J Phys Chem A. 2015 Mar 5;119(9):1469-77. doi: 10.1021/jp505169k. Epub 2014 Jul 7.
The computation of the rotational g tensor with the recently developed auxiliary density functional theory (ADFT) gauge including atomic orbital (GIAO) methodology is presented. For the rotational g tensor, the calculation of the magnetizability tensor represents the most demanding computational task. With the ADFT-GIAO methodology, the CPU time for the magnetizability tensor calculation can be dramatically reduced. Therefore, it seems most desirable to employ the ADFT-GIAO methodology also for the computation of the rotational g tensor. In this work, the quality of rotational g tensors obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good. Furthermore, we also show that the ADFT-GIAO g tensor calculation is applicable to large systems like carbon nanotube models containing hundreds of atom and thousands of basis functions.
本文介绍了使用最近发展的包含原子轨道的辅助密度泛函理论（ADFT）规范不变原子轨道（GIAO）方法来计算旋转g张量。对于旋转g张量，磁化率张量的计算是最具挑战性的计算任务。使用ADFT-GIAO方法，可以显著减少磁化率张量计算的CPU时间。因此，在旋转g张量的计算中采用ADFT-GIAO方法似乎是最理想的。在这项工作中，将ADFT-GIAO方法得到的旋转g张量的质量与现有的实验数据以及在Hartree-Fock和耦合簇理论水平上的其他理论结果进行了比较。结果发现，ADFT-GIAO结果与实验结果吻合良好。此外，我们还表明，ADFT-GIAO g张量计算适用于像包含数百个原子和数千个基函数的碳纳米管模型这样的大体系。
