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

11 September 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Optical Rotation Computation
Origin invariance
coupled cluster
length gauge


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