Basis sets

Prof. Del Chong has devised two improved large basis sets for ADF that become available with ADF2002.03. The TZ2P+ basis set is available for the transition metals Sc-Zn only (Z=21-30). These basis sets are nearly identical to TZ2P except for a better description of the d-space (4 d-functions instead of 3). An improved even-tempered (ET) basis set has also been devised by Del Chong. It is named ET-pVQZ and available for the elements H-Kr. Because of smaller basis set superposition errors, the Et-pVQZ basis is to be preferred over the current ET-QZ3P and ET-QZ+5P basis sets. Further details are given in the README files in the basis set directories.