Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock‐space coupled cluster approach

No abstract is available for this paper.

• Publication year

  2013

• Venue

  Journal of Computational Chemistry

• Publication date

  2013-06-05

• Fields of study

  Mathematics, Chemistry, Medicine, Computer Science

• Identifiers
  DOI 10.1002/jcc.23255PMID 23483582
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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  2010influential reference
• Development And Applications Of Non-Perturbative Approximants To The State-Specific Multi-Reference Coupled Cluster Theory: The Two Distinct Variants

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• Model space incompleteness in multireference state-universal and state-selective coupled-cluster theories

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