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

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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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2026-05-12
DOI
https://doi.org/10.1021/acs.jpca.5c07650
Primary Topic
Bladed Disk Vibration Dynamics
Type
article
Field-Weighted Citation Impact
0.00

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article

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

Carlos E. V. de Moura, Pratiksha B. Gaikwad, Ramón Alain Miranda‐Quintana, Rugwed A. Lokhande
The Journal of Physical Chemistry A
Bladed Disk Vibration Dynamics
article

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

Carlos E. V. de Moura, Pratiksha B. Gaikwad, Ramón Alain Miranda‐Quintana, Rugwed A. Lokhande
article en

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.

The Journal of Physical Chemistry A
University of Florida (US)
Division of Chemistry
Openalex Percentile: Top 8%
Bladed Disk Vibration Dynamics
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Exploring New Construction Schemes for Extended-Hierarchy Configuration–Interaction Wave Functions — Carlos E. V. de Moura, Pratiksha B. Gaikwad, et al. · The Journal of Physical Chemistry A (2026) | TGRS Research Map | TGRS