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本文引用的文献

1
Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for - and -Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.用于p区和d区元素的具有双ζ和三ζ质量的相对论无脱垂高斯基组：(增强型)RPF-2Z和(增强型)RPF-3Z
J Chem Theory Comput. 2024 Nov 26;20(22):9991-9998. doi: 10.1021/acs.jctc.4c01211. Epub 2024 Nov 14.
2
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon.适用于从铯到氡的中小尺寸相对论性高斯基组，无变分脱垂。
J Comput Chem. 2023 Dec 15;44(32):2478-2485. doi: 10.1002/jcc.27212. Epub 2023 Aug 23.
3
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon.适用于从氢到氙的中小规模相对论性高斯基组，无变分脱垂。
J Comput Chem. 2022 Oct 30;43(28):1901-1910. doi: 10.1002/jcc.26990. Epub 2022 Sep 3.
4
The DIRAC code for relativistic molecular calculations.用于相对论分子计算的DIRAC代码。
J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844.
5
Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.四重ζ质量的相对论无脱垂高斯基组：(aug-)RPF-4Z。III. f区元素。
J Chem Theory Comput. 2017 Mar 14;13(3):1094-1101. doi: 10.1021/acs.jctc.6b00650. Epub 2017 Jan 6.
6
Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements.相对论性无脱垂四重ζ质量高斯基组：(aug-)RPF-4Z。I. s区和p区元素。
J Chem Theory Comput. 2014 Sep 9;10(9):3800-6. doi: 10.1021/ct500518n. Epub 2014 Jul 15.
7
Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. II. The d-Block Elements.相对论性无脱垂四重ζ质量的高斯基组：(aug-)RPF-4Z。II。d区元素。
J Chem Theory Comput. 2014 Nov 11;10(11):4761-4. doi: 10.1021/ct500804j.
8
Relativistic effects in chemistry: more common than you thought.化学中的相对论效应：比你想象的更常见。
Annu Rev Phys Chem. 2012;63:45-64. doi: 10.1146/annurev-physchem-032511-143755. Epub 2012 Jan 30.
9
Excited electronic states of AuF.金氟化物的激发电子态。
J Phys Chem A. 2010 Apr 15;114(14):4831-4. doi: 10.1021/jp9094276.
10
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4s, 5s, 6s, and 7s elements.相对论双 ζ、三 ζ 和四 ζ 基组，用于 4s、5s、6s 和 7s 元素。
J Phys Chem A. 2009 Nov 12;113(45):12638-44. doi: 10.1021/jp905057q.

用于p区元素的具有双ζ和三ζ质量的无相对论性收缩高斯基组：(增强型)RPF-2Z和(增强型)RPF-3Z

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

作者信息

Sousa Julielson Dos Santos, Dias Anne Kéllen de Nazaré Dos Reis, Gusmão Eriosvaldo Florentino, Haiduke Roberto Luiz Andrade

机构信息

Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo, São Carlos, São Paulo 13566-590, Brazil.

出版信息

J Chem Theory Comput. 2025 Aug 26;21(16):7813-7817. doi: 10.1021/acs.jctc.5c00669. Epub 2025 Aug 6.

DOI:10.1021/acs.jctc.5c00669
PMID:40767532
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12392452/
Abstract

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 -block elements. The polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is employed, along with multireference configuration interaction calculations with single and double substitutions (MR-CISD), to obtain correlation/polarization functions. Augmented versions containing additional diffuse functions for all orbital symmetries (aug-RPF-2Z and aug-RPF-3Z) are also provided. The quality of the basis sets was adequately validated through relativistic coupled-cluster calculations performed for equilibrium bond lengths, harmonic vibrational frequencies, and dipole moments of selected diatomic systems. The comparative analysis reveals some computational efficiency advantages with respect to traditional sets of similar sizes, such as dyall.v2z and dyall.v3z.

摘要

本研究引入了新的一系列具有双ζ和三ζ质量的无相对论性脱垂高斯基组（RPF - 2Z和RPF - 3Z），这些基组是专门为所有已知的 - 族元素设计的。采用生成坐标狄拉克 - 福克（p - GCDF）方法的多项式版本，以及含单双取代的多参考组态相互作用计算（MR - CISD）来获得相关/极化函数。还提供了包含所有轨道对称性附加弥散函数的增强版本（aug - RPF - 2Z和aug - RPF - 3Z）。通过对选定双原子体系的平衡键长、谐振动频率和偶极矩进行相对论耦合簇计算，充分验证了这些基组的质量。对比分析表明，相对于类似大小的传统基组，如dyall.v2z和dyall.v3z，这些基组具有一些计算效率优势。