期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 46, 页码 11107-11110出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp304140r
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资金
- Deutsche Forschungsgemeinschaft [Ne873/4-1]
In this paper we report quantum dynamical simulations that test the fixed nuclei approximation, which is usually invoked in ab initio correlated electron dynamics.. We do so by employing a recently developed method, called multiconfiguration electron nuclear dynamics. Additionally, We discuss the influence of the multiconfiguration expansion length on the results.
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