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

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.

SUBMITTER: Rusakov YY 

PROVIDER: S-EPMC12428671 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature

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Efficient pecG-&lt;i&gt;n&lt;/i&gt; (&lt;i&gt;n&lt;/i&gt; = 1, 2) Basis Sets for Ga, Ge, As, Se, and Br Specialized for the Geometry Optimization of Molecular Structures.

Rusakov Yuriy Yu YY   Rusakova Irina L IL  

International journal of molecular sciences 20250823 17

In this paper, efficient pecG-<i>n</i> (<i>n</i> = 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 referenc  ...[more]

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