Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.
Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarization basis sets are optimized with the PW86 functional. The performance of the newly optimized basis sets is tested in atomic and molecular calculations. Excitation energies of 3d transition metal atoms, as well as electronic configurations, structural parameters, dissociation energies, and harmonic vibrational frequencies of a large number of molecules containing 3d transition metal elements, are presented. The obtained results are compared with available experimental data as well as with other theoretical data from the literature.
Calaminici
Patrizia
P
Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, Apartado postal 14-740, México, Distrito Federal 07000, Mexico. pcalamin@cinvestav.mx
Janetzko
Florian
F
Köster
Andreas M
AM
Mejia-Olvera
Roberto
R
Zuniga-Gutierrez
Bernardo
B