MOLPRO Basis Query, basis=DZVP-DFT-orb
Molpro basis library dzvp_dft_orb (DZVP (DFT Orbital))
Generated from data/dzvp_dft_orb.bas at Mon Jul 5 15:25:40 BST 1999
Literature Citation
N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560
(1992)
HYDROGEN (5s) -> [2s]
HELIUM (6s) -> [2s]
LITHIUM (9s,1p,1d) -> [3s,1p,1d]
BERYLLIUM (9s,1p,1d) -> [3s,1p,1d]
BORON (9s,5p,1d) -> [3s,2p,1d]
CARBON (9s,5p,1d) -> [3s,2p,1d]
NITROGEN (9s,5p,1d) -> [3s,2p,1d]
OXYGEN (9s,5p,1d) -> [3s,2p,1d]
FLUORINE (9s,5p,1d) -> [3s,2p,1d]
NEON (9s,5p,1d) -> [3s,2p,1d]
SODIUM (12s,6p,1d) -> [4s,3p,1d]
MAGNESIUM (12s,6p,1d) -> [4s,3p,1d]
ALUMINUM (12s, 8p,1d) -> [4s,3p,1d]
SILICON (12s, 8p,1d) -> [4s,3p,1d]
PHOSPHORUS (12s, 8p,1d) -> [4s,3p,1d]
SULFUR (12s, 8p,1d) -> [4s,3p,1d]
CHLORINE (12s, 8p,1d) -> [4s,3p,1d]
ARGON (12s, 8p,1d) -> [4s,3p,1d]
POTASSIUM (15s,9p,1d) -> [5s,4p,1d]
CALCIUM (15s,9p,5d) -> [5s,4p,2d]
SCANDIUM (15s,9p,5d) -> [5s,3p,2d]
TITANIUM (15s,9p,5d) -> [5s,3p,2d]
VANADIUM (15s,9p,5d) -> [5s,3p,2d]
CHROMIUM (15s, 9p,5d) -> [5s,3p,2d]
MANGANESE (15s, 9p,5d) -> [5s,3p,2d]
IRON (15s, 9p,5d) -> [5s,3p,2d]
COBALT (15s, 9p,5d) -> [5s,3p,2d]
NICKEL (15s, 9p,5d) -> [5s,3p,2d]
COPPER (15s, 9p,5d) -> [5s,3p,2d]
ZINC (15s, 9p,5d) -> [5s,3p,2d]
GALLIUM (15s,11p,5d) -> [5s,4p,2d]
GERMANIUM (15s,11p,5d) -> [5s,4p,2d]
ARSENIC (15s,11p,5d) -> [5s,4p,2d]
SELENIUM (15s,11p,5d) -> [5s,4p,2d]
BROMINE (15s,11p,5d) -> [5s,4p,2d]
KRYPTON (15s,11p,5d) -> [5s,4p,2d]
RUBIDIUM (18s,12p,6d) -> [6s,5p,2d]
STRONTIUM (18s,12p,9d) -> [6s,5p,3d]
YTTRIUM (18s,12p,9d) -> [6s,5p,3d]
ZIRCONIUM (18s,12p,9d) -> [6s,5p,3d]
NIOBIUM (18s,12p,9d) -> [6s,5p,3d]
MOLYBDENUM (18s,12p,9d) -> [6s,5p,3d]
TECHNETIUM (18s,12p,9d) -> [6s,5p,3d]
RUTHENIUM (18s,11p) -> [6s,5p]
RHODIUM (18s,12p,9d) -> [6s,5p,3d]
PALLADIUM (18s,11p) -> [6s,5p]
SILVER (18s,12p,9d) -> [6s,5p,3d]
CADMIUM (18s,12p,9d) -> [6s,5p,3d]
INDIUM (18s,14p,9d) -> [6s,5p,3d]
TIN (18s,14p,9d) -> [6s,5p,3d]
ANTIMONY (18s,14p,9d) -> [6s,5p,3d]
TELLERIUM (18s,14p,9d) -> [6s,5p,3d]
IODINE (18s,14p,9d) -> [6s,5p,3d]
XENON (18s,14p,9d) -> [6s,5p,3d]