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Sumantra Bhattacharya, Nayana Vaval and Sourav Pal Fock space multireference coupled cluster theory: Study of shape resonance International Journal of Quantum Chemistry 113

Version of Record online: 8 JAN 2013 | DOI: 10.1002/qua.24387

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Metastable resonant states play an important role in the response of charged and highly excited molecular species. In this work, a complex absorbing potential has been used in conjunction with the Fock space multi-reference coupled cluster method. The choice of the basis set is found to be an important factor in the study of shape resonance of charged gaseous molecules.

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