Numerical study of the convergence of th
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Farid A. Parpia; Ajaya K. Mohanty
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Article
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1995
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Elsevier Science
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English
⚖ 421 KB
We have carried out relativistic molecular electronic structure calculations using the prescription of 'strict kinetic balance' applied to four-component spherical Gaussian spinors centred on the nuclei; the exponents for all atomic symmetries have been chosen according to the 'even-tempered' or 'ge