期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4931653
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资金
- Heidelberg Graduate School Mathematical and Computational Methods for the Sciences
For the investigation of molecular systems with electronic ground states exhibiting multi-reference character, a spin-flip (SF) version of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator up to third order perturbation theory (SF-ADC(3)) is derived via the intermediate state representation and implemented into our existing ADC computer program adcman. The accuracy of these new SF-ADC(n) approaches is tested on typical situations, in which the ground state acquires multi-reference character, like bond breaking of H-2 and HF, the torsional motion of ethylene, and the excited states of rectangular and square-planar cyclobutadiene. Overall, the results of SF-ADC(n) reveal an accurate description of these systems in comparison with standard multi-reference methods. Thus, the spin-flip versions of ADC are easy-to-use methods for the calculation of few-reference systems, which possess a stable single-reference triplet ground state. (C) 2015 AIP Publishing LLC.
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