期刊
JOURNAL OF CHEMICAL PHYSICS
卷 153, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0013398
关键词
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资金
- University of Brescia
- MIUR
- Independent Research Fund Denmark - Natural Sciences, Research Project 2 [7014-00258B]
- DFG [HA 2588/8]
A computational expression for the Faraday A term of magnetic circular dichroism (MCD) is derived within coupled cluster response theory and alternative computational expressions for the B term are discussed. Moreover, an approach to compute the (temperature-independent) MCD ellipticity in the context of coupled cluster damped response is presented, and its equivalence with the stick-spectrum approach in the limit of infinite lifetimes is demonstrated. The damped response approach has advantages for molecular systems or spectral ranges with a high density of states. Illustrative results are reported at the coupled cluster singles and doubles level and compared to time-dependent density functional theory results.
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