xTC 转相关方法中的轨道优化

IF 3.4 3区 化学 Q2 Chemistry
Daniel Kats, Evelin M. C. Christlmaier, Thomas Schraivogel and Ali Alavi
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引用次数: 0

摘要

我们将双正交轨道优化框架与最近推出的 xTC 版本转相关相结合。这使我们能够在转相关哈密顿的基础上实现基于扰动的非迭代方法。此外,轨道优化还影响了其他截断方法的结果,如单倍和双倍可区分簇。与标准 xTC 方法相比,这些方法的准确性得到了证明,轨道优化的优缺点也得到了讨论。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Orbital optimisation in xTC transcorrelated methods

Orbital optimisation in xTC transcorrelated methods

We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian. Additionally, the orbital optimisation influences results of other truncated methods, such as the distinguishable cluster with singles and doubles. The accuracy of these methods in comparison to standard xTC methods is demonstrated, and the advantages and disadvantages of the orbital optimisation are discussed.

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来源期刊
Faraday Discussions
Faraday Discussions CHEMISTRY, PHYSICAL-
CiteScore
4.90
自引率
0.00%
发文量
259
审稿时长
2.8 months
期刊介绍: Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces
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