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Origin Invariant Optical Rotation in the Length Dipole Gauge without London Atomic Orbitals

preprint
submitted on 08.09.2020 and posted on 11.09.2020 by Marco Caricato

We present an approach to perform origin-invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called LG(OI). The LG(OI) approach works with any approximate wave function or density functional method, but here we focus on the implementation with the coupled cluster (CC) with single and double excitations method because of the lack of production-level alternatives. Preliminary numerical tests show the efficacy of the LG(OI) procedure, and indicate that conventional CC-LG calculations with the origin in the center of mass of a molecule may still carry significant origin dependence.

Funding

NSF CHE-1650942

History

Email Address of Submitting Author

mcaricato@ku.edu

Institution

University of Kansas

Country

United States

ORCID For Submitting Author

0000-0001-7830-0562

Declaration of Conflict of Interest

None

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