title: Efficient calculation of the rotational g tensor from auxiliary density functional theory.
abstract: 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.
authors: Departamento de Quı́mica, CINVESTAV , Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000, México.
authors: Bernardo
authors: B
authors: Zuniga-Gutierrez
authors: Monica
authors: M
authors: Camacho-Gonzalez
authors: Patricia
authors: P
authors: Simon-Bastida
authors: Alfonso
authors: A
authors: Bendana-Castillo
authors: Patrizia
authors: P
authors: Calaminici
authors: Andreas M
authors: AM
authors: Köster