MOLPRO Basis Query, basis=DZVP2-DFT-orb
Molpro basis library dzvp2_dft_orb (DZVP2 (DFT Orbital))
Generated from data/dzvp2_dft_orb.bas at Mon Jul 5 13:19:25 BST 1999
Literature Citation
N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560
(1992)
HYDROGEN (5s,1p) -> [2s,1p]
HELIUM (6s,1p) -> [2s,1p]
LITHIUM (10s,1p,1d) -> [3s,1p,1d]
BERYLLIUM (10s,1p,1d) -> [3s,1p,1d]
BORON (10s,6p,1d) -> [3s,2p,1d]
CARBON (10s,6p,1d) -> [3s,2p,1d]
NITROGEN (10s,6p,1d) -> [3s,2p,1d]
OXYGEN (10s, 6p,1d) -> [3s,2p,1d]
FLUORINE (10s, 6p,1d) -> [3s,2p,1d]
ALUMINUM (13s, 9p,1d) -> [4s,3p,1d]
SILICON (13s, 9p,1d) -> [4s,3p,1d]
PHOSPHORUS (13s,9p,1d) -> [4s,3p,1d]
SULFUR (13s,7p,1d) -> [4s,3p,1d]
CHLORINE (13s,9p,1d) -> [4s,3p,1d]
ARGON (13s, 9p,1d) -> [4s,3p,1d]
SCANDIUM (15s, 9p,5d) -> [5s,4p,2d]
TITANIUM (15s, 9p,5d) -> [5s,4p,2d]
VANADIUM (15s, 9p,5d) -> [5s,4p,2d]
CHROMIUM (15s, 9p,5d) -> [5s,4p,2d]
MANGANESE (15s, 9p,5d) -> [5s,4p,2d]
IRON (15s, 9p,5d) -> [5s,4p,2d]
COBALT (15s, 9p,5d) -> [5s,4p,2d]
NICKEL (15s, 9p,5d) -> [5s,4p,2d]
COPPER (15s, 9p,5d) -> [5s,4p,2d]
ZINC (15s, 9p,5d) -> [5s,4p,2d]