Generation of basis sets for accurate molecular calculations: Application to helium atom and dimer
Entity
UAM. Departamento de Química Física AplicadaPublisher
MDPIDate
2022-05-01Citation
10.3390/computation10050065
Computation 10.5 (2022): 65
ISSN
2079-3197 (online)DOI
10.3390/computation10050065Editor's Version
https://doi.org/10.3390/computation10050065Subjects
Chinese Continental Scientific Drilling Project; Extrapolation; Fellers; Física; QuímicaRights
© 2022 by the authorsAbstract
A new approach for basis set generation is reported and tested in helium atom and dimer. The basis sets thus computed, named sigma, range from DZ to 5Z and consist of the same composition as Dunning basis sets but with a different treatment of contractions. The performance of the sigma sets is analyzed for energy and other properties of He atom and He dimer, and the results are compared with those obtained with Dunning and ANO basis sets. The sigma basis sets and their extended versions up to triple augmented provide better energy values than Dunning basis sets of the same composition, and similar values to those attained with the currently available ANO. Extrapolation to complete basis set of correlation energy is compared between the sigma basis sets and those of Dunning, showing the better performance of the former in this respect
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Google Scholar:Ema López, Ignacio de
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Ramírez Moreno, Guillermo
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López Fernández, Rafael
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García de la Vega, José Manuel
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