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Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through
Eriosvaldo Florentino Gusmão1, Roberto Luiz Andrade Haiduke1
1Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador São-Carlense, 400, São Carlos, São Paulo, Brazil.
Abstract:
Two new relativistic adapted Gaussian basis sets of small and medium size are presented for all elements from Hydrogen through Xenon. These sets are free of variational prolapse and were developed with the polynomial generator coordinate Dirac-Fock method to be used with two finite nuclear models, uniform sphere and Gaussian. The largest basis set errors for electronic configurations from the Aufbau principle are around 10.0 and 4.7 mHartree for the small- and medium-size sets, respectively, which is in accordance with the accuracy level expected in each case. Hence, to our knowledge, these are the smallest prolapse free basis sets developed for these elements.
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