期刊
MOLECULAR PHYSICS
卷 112, 期 5-6, 页码 774-784出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.859313
关键词
algebraic diagrammatic construction; polarisation propagator; excited states
资金
- Alexander von Humboldt foundation
The development of reliable theoretical methods and the provision of efficient computer programs for the investigation of optical spectra and photochemistry of large molecules in general is one of the most important tasks of contemporary theoretical chemistry. Here, we present an overview of the current features of our implementation of the algebraic diagrammatic construction scheme of the polarisation propagator, which is a versatile and robust approach for the theoretical investigation of excited states and their properties.
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