Partial fourth order schemes of triples in Fock-space coupled-cluster theory: Ionization potentials of ozone |
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Institution: | 1. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400 076, India;2. Department of Chemical Science, Indian Institute of Science Education and Research Kolkata, Mohanpur, 741246, Nadia, West Bengal, India |
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Abstract: | In this paper, three lowest vertical ionization potentials of ozone molecule are presented using four different approximate triples-corrected methods, in addition to the full singles and doubles level, within the Fock-space coupled-cluster theory. One of them is third-order correction and the other three are fourth-order triples approximations, two of which are partial fourth-order corrections. Ozone represents a major challenge due to the multi-reference nature. The value of the partial fourth-order approximations has been highlighted. In particular, we identify a reliable and computationally cheap partial fourth-order scheme. |
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Keywords: | FSMRCC Partial fourth order schemes of triples Ionization potential |
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