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May 15, 2026The Journal of Physical Chemistry A0 citations

Exploring New Construction Schemes for Extended-Hierarchy Configuration–Interaction Wave Functions

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RLRugwed A. LokhandeCMCarlos E. V. de MouraPGPratiksha B. Gaikwad

Key Points

  • The aim is to analyze determinant ordering strategies for improved static correlation in wave functions.
  • Focused on systems like NSD and HCH in the dissociation regime.
  • Utilized a controlled methodological approach rather than a performance assessment.
  • Conducted analysis in the STO-6G basis for small benchmark systems.
  • NSD and HCH schemes recover static correlation more rapidly compared to VCH.
  • VCH remains inefficient across all determinant counts.
  • The ehCI framework aids in understanding interaction between excitation and seniority.

Abstract

systems, NSD and HCH recover static correlation more rapidly in the dissociation regime, whereas VCH remains inefficient across all determinant counts. The present results, obtained in the STO-6G basis for small benchmark systems, are intended as a controlled methodological study of determinant ordering strategies rather than a comprehensive performance assessment. The ehCI framework provides a practical way to analyze how excitation and seniority interact and to design compact CI expansions.

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Cite This Study

Lokhande et al. (2026) studied this question.

synapsesocial.com/papers/6a06b7a1e7dec685947aa679https://doi.org/10.1021/acs.jpca.5c07650
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