Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z

This study presents two new relativistic Gaussian basis sets without variational prolapse of double- and triple-ζ quality, RPF-2Z and RPF-3Z, along with augmented versions including additional diffuse functions, aug-RPF-2Z and aug-RPF-3Z, which are available for all s and ...

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Bibliographic Details
Main Author:	Julielson dos Santos Sousa (20205635) (author)
Other Authors:	Eriosvaldo Florentino Gusmão (20205638) (author), Anne Kéllen de Nazaré dos Reis Dias (20205641) (author), Roberto Luiz Andrade Haiduke (18127639) (author)
Published:	2024
Subjects:	Biophysics Medicine Physiology Biotechnology Sociology Space Science Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified valence active space sets must provide new basis sets may also exhibit computational efficiency advantages core electron distributions fundamental properties done >‑ block elements aug ‑) rpf aug -) rpf block elements electron affinities ζ quality vibrational frequencies reliable description polynomial version molecular systems gcdf ). free feature expected quality dipole moments bond lengths
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Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for <i>s</i>- and <i>p</i>‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z

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