Abstract
We have developed accurate Gaussian basis functions obtained with the polynomial generator coordinate Hartree-Fock (p-GCHF) method for H, Zn, and Ga-Kr atoms. These basis sets have been applied in the calculation of nonrelativistic energies for neutral atoms, monovalent cations, monovalent anions, ionization potential (IP), and electron affinity (EA), with the objective of proving the quality of the basis set generated by the p-GCHF method. The total energies calculated for neutral atoms and monovalent cations and respective IP were minimally affected by the addition of polarization functions and their precision was comparable to the values reported in the literature. The relative errors were lower than 6.0 \texttimes\ 10$^{-5}$% and 7.0 \texttimes\ 10$^{-5}$% for neutral atoms and monovalent cations, respectively. The IP results were strictly equal to numerical Hartree-Fock (NHF) calculations and comparable to some experimental values. For monovalent anions, the nonrelativistic total energies were better than the Slater-type functions results and the relative errors were lower than 0.05% when compared to NHF. The EA results were the same as those obtained with NHF calculations reported in the literature for heavier elements. For IP and EA, our results followed the same periodic tendency when compared with experimental data.
Highlights
Electronic structure calculations for atoms and molecules are usually carried out by the expansion of orbitals into a finite set of functions known as a basis set. 1 The use of Gaussian-type functions (GTFs) and Slatertype functions (STFs) is based on the method proposed by Roothaan
The purpose of this study is to present the accurate adapted Gaussian basis set developed by means of the polynomial generator coordinate Hartree–Fock method (p-generator coordinate Hartree–Fock method (GCHF)) method for hydrogen, zinc, and representative elements of the fourth period (K, Ca, Zn-Kr) with basis set 6Z valence quality 12,16 aiming to fill the lack of basis sets for accurate calculations with a low computational cost for these elements
The relative errors were always lower than 0.05% in comparison with the numerical Hartree–Fock (NHF) results of Koga et al 19 The only exception was for H − anion, which showed higher
Summary
Electronic structure calculations for atoms and molecules are usually carried out by the expansion of orbitals into a finite set of functions known as a basis set. 1 The use of Gaussian-type functions (GTFs) and Slatertype functions (STFs) is based on the method proposed by Roothaan. 2 From this point, two new perspectives arise for the development of basis functions: universal basis functions, based on the research of Silver and collaborators, 3,4 and adapted basis functions.
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