Title of article :
Prolapses in four-component relativistic Gaussian basis sets
Author/Authors :
Tatewaki، نويسنده , , Hiroshi and Koga، نويسنده , , Toshikatsu and Mochizuki، نويسنده , , Yuji، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
Abstract :
The prolapse problem in the four-component relativistic Gaussian basis sets, recently developed by Koga, Tatewaki, and Matsuoka for the atoms 1H through 103Lr, is discussed. Deficiency in the number of s+ basis functions is pointed out for the atoms in the fourth and higher periods. A small prolapse is detected in the p− symmetry of the sixth and seventh period atoms. However, no problem is found for the remaining five symmetries.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters