Abstract
The relativistic Gaussian basis set of Hg has been obtained by fitting the numerical relativistic atomic radial wave functions with the adaptive nonlinear least-square algorithm combined with the subset selection method. This fitting procedure and fitted results are presented. From this basis, in a further several-step procedure, we generated a new basis that gave reasonably good results for Hg, HgO, and a Se atom chain, respectively. The original fitted basis did not work, because the resulting overlap matrix was not positive definite. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 655-664, 1999.
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