共振和阻尼耦合团簇响应理论的磁性圆二色光谱
Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
摘要：
磁圆二色性（MCD）的法拉第A项的计算表达式内的耦合集群响应理论和替代的计算表达式进行了讨论。此外，一种方法来计算（温度无关）MCD椭圆度的耦合集群阻尼响应的上下文中，其等价性与棒谱方法在无限寿命的限制证明。阻尼响应方法对于具有高态密度的分子系统或光谱范围具有优势。说明性的结果报告在耦合集群单打和双打水平，并与时间相关的密度泛函理论的结果。
英文摘要：
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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