期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 119, 期 24, 页码 7150-7161出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp5057682
关键词
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资金
- NSF CAREER Grant [CHE-1150851]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1150851] Funding Source: National Science Foundation
In this paper, we present a formalism for derivative couplings between time-dependent density functional theory (TD-DFT) excited states within the random-phase approximation (RPA) using analytic gradient theory. Our formalism is based on a pseudo-wavefunction approach in a companion paper (DOI 10.1021/jp505767b), and can be checked against finite-difference overlaps, Our approach recovers the correct properties of derivative couplings around a conical intersection (CI), which is a crucial prerequisite for any derivative coupling expression. As an example, we study the test case of protonated formaldimine (CH2NH2+).
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