Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures

Rusakov, Yuriy Yu.; Rusakova, Irina L.

doi:10.3390/ijms26178197

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Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures

by

Yuriy Yu. Rusakov

and

Irina L. Rusakova

^*

A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia

^*

Author to whom correspondence should be addressed.

Int. J. Mol. Sci. 2025, 26(17), 8197; https://doi.org/10.3390/ijms26178197 (registering DOI)

Submission received: 31 July 2025 / Revised: 19 August 2025 / Accepted: 20 August 2025 / Published: 23 August 2025

(This article belongs to the Section Physical Chemistry and Chemical Physics)

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Abstract

In this paper, efficient pecG-n (n = 1, 2) basis sets for the 4th period p-elements, Ga, Ge, As, Se, and Br, specified for the optimization of molecular structures, are proposed. These basis sets were optimized via the property-energy consistent (PEC) algorithm directed to the minimization of molecular energy gradient relative to the bond lengths. The performance of the presented basis sets was tested against both theoretical and gas phase electron diffraction experimental reference data relative to the other popular basis sets that are usually employed for the geometry optimization of molecular structures. It was shown that the pecG-n (n = 1, 2) basis sets give equilibrium molecular structures of the quality that considerably surpasses the quality provided by the other commensurate basis sets.

Keywords: pecG-1; pecG-2; basis set; PEC method; equilibrium geometry; gallium; germanium; arsenic; selenium; bromine

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MDPI and ACS Style

Rusakov, Y.Y.; Rusakova, I.L. Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures. Int. J. Mol. Sci. 2025, 26, 8197. https://doi.org/10.3390/ijms26178197

AMA Style

Rusakov YY, Rusakova IL. Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures. International Journal of Molecular Sciences. 2025; 26(17):8197. https://doi.org/10.3390/ijms26178197

Chicago/Turabian Style

Rusakov, Yuriy Yu., and Irina L. Rusakova. 2025. "Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures" International Journal of Molecular Sciences 26, no. 17: 8197. https://doi.org/10.3390/ijms26178197

APA Style

Rusakov, Y. Y., & Rusakova, I. L. (2025). Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures. International Journal of Molecular Sciences, 26(17), 8197. https://doi.org/10.3390/ijms26178197

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Efficient pecG-n (n = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures

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