Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Gao, Xing; Bai, Shuming; Fazzi, Daniele; A. Niehaus, Thomas; Barbatti, Mario; Thiel, Walter

doi:10.1021/acs.jctc.6b00915

Public

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Published in Journal of Chemical Theory and Computation • Dec 13, 2016

Authors:

Xing Gao

Shuming Bai

Daniele Fazzi

Abstract

A new versatile code based on Python scripts was developed to calculate spin-orbit coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is interfaced to third-party quantum chemistry packages, such as Gaussian 09 and DFTB+. SOCs are evaluated using linear-response (LR) ...

Subject

Density functional theory

Time-dependent density functional theory

Hamiltonian (control theory)

Research Assistant

AI chat, annotations, notes & similar papers

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!