Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for <i>d</i>‑Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z

Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for <i>d</i>‑Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z

This study introduces new series of relativistic prolapse-free Gaussian basis sets of double- and triple-ζ quality (RPF-2Z and RPF-3Z), specifically designed for all known <i>d</i>-block elements. The polynomial version of the Generator Coordinate Dirac–Fock (p-GCDF) method is employed,...

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Bibliographic Details
Main Author: Julielson dos Santos Sousa (20205635) (author)
Other Authors: Anne Kéllen de Nazaré dos Reis Dias (20205641) (author), Eriosvaldo Florentino Gusmão (20205638) (author), Roberto Luiz Andrade Haiduke (18127639) (author)
Published: 2025
Subjects:
Medicine
Physiology
Evolutionary Biology
Space Science
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
selected diatomic systems
harmonic vibrational frequencies
equilibrium bond lengths
computational efficiency advantages
comparative analysis reveals
cluster calculations performed
>‑ block elements
>- block elements
aug -) rpf
traditional sets
similar sizes
relativistic prolapse
relativistic coupled
polynomial version
polarization functions
orbital symmetries
obtain correlation
dipole moments
cisd ),
basis sets
also provided
adequately validated
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