Abstract
A clear definition for the division of the magnetic shielding tensor (σ) into two terms of the diamagnetic part (σ d) and paramagnetic part (σ p) is proposed based on the gauge invariant coupled-Hartree–Fock (GI–CHF) theory. In this definition, both σ d and σ p are written individually by gauge invariant and Hermitian operators. The present formulas are applied to calculate the magnetic shielding tensors of diatomic molecules, and lead to better results, even with small basis sets, than gauge dependent results obtained with large basis sets.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
