Basis set quality vs size. Approximate Gaussianhyphen;type orbital (GTO) wave functions for first row transition metal atoms

摘要

Energy optimized basis sets ranging from (12, 6, 4) to (16, 11, 8) have been derived for the atoms Scndash;Zn. The accuracy of these basis sets compared to numerical calculations range from 603 to 5 mhartree. The varying number ofdelectrons makes it difficult to establish uniform quality criteria through the series. The largests2dnoptimized basis sets also describes1dn+1states reasonably well, but should be augmented by diffusedfunctions to describes0dn+2states.