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Origin invariant optical rotation in the length dipole gauge without London atomic orbitals.
- Source :
- Journal of Chemical Physics; 10/21/2020, Vol. 153 Issue 15, p1-5, 5p
- Publication Year :
- 2020
-
Abstract
- We present an approach to perform origin invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called origin invariant length gauge [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 putting the origin in the center of mass of a molecule may not be an optimal choice for conventional CC-LG calculations. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 153
- Issue :
- 15
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 146585239
- Full Text :
- https://doi.org/10.1063/5.0028849