The well-tempered GTF basis sets in calculations on the s2d n, s1d n+1, and d n+2 configurations of the first- and second-row transition metal atoms

Abstract

Calculations on the lowest states of the excited electronic configurations of transition metal atoms were performed using the recently developed well-tempered Gaussian basis sets. The basis function space for d-symmetry orbitals was augmented using a single exponent from the exponent pool optimized in the ground state total energy minimization. After augmentation, the excitation energies differed from the Hartree–Fock values by 0.04 and 0.01 eV for the first- and second-row transition metal atoms, respectively.