MOLPRO Basis Query, basis=LANL2DZ
Molpro basis library lanl2dz (LANL2DZ ECP)
Generated from data/lanl2dz.bas at Mon Jul 5 16:43:48 BST 1999
Literature Citation
Elements References
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H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure
Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)
Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
HYDROGEN (4s) -> [2s]
LITHIUM (10s,4p) -> [3s,2p]
BERYLLIUM (10s,5p) -> [3s,2p]
BORON (10s,5p) -> [3s,2p]
CARBON (10s,5p) -> [3s,2p]
NITROGEN (10s,5p) -> [3s,2p]
OXYGEN (10s,5p) -> [3s,2p]
FLUORINE (10s,5p) -> [3s,2p]
NEON (10s,5p) -> [3s,2p]
SODIUM (3s,3p) -> [2s,2p]
MAGNESIUM (3s,3p) -> [2s,2p]
ALUMINUM (3s,3p) -> [2s,2p]
SILICON (3s,3p) -> [2s,2p]
PHOSPHORUS (3s,3p) -> [2s,2p]
SULFUR (3s,3p) -> [2s,2p]
CHLORINE (3s,3p) -> [2s,2p]
ARGON (3s,3p) -> [2s,2p]
POTASSIUM (5s,5p) -> [3s,3p]
CALCIUM (5S,5P) -> [3S,3P]
SCANDIUM (5S,5P,5D) -> [3S,3P,2D]
TITANIUM (5S,5P,5D) -> [3S,3P,2D]
VANADIUM (5S,5P,5D) -> [3S,3P,2D]
CHROMIUM (5S,5P,5D) -> [3S,3P,2D]
MANGANESE (5S,5P,5D) -> [3S,3P,2D]
IRON (5S,5P,5D) -> [3S,3P,2D]
COBALT (5S,5P,5D) -> [3S,3P,2D]
NICKEL (5S,5P,5D) -> [3S,3P,2D]
COPPER (5S,5P,5D) -> [3S,3P,2D]
ZINC (3S,2P,5D) -> [2S,2P,2D]
GALLIUM (3S,3P) -> [2S,2P]
GERMANIUM (3S,3P) -> [2S,2P]
ARSENIC (3S,3P) -> [2S,2P]
SELENIUM (3S,3P) -> [2S,2P]
BROMINE (3S,3P) -> [2S,2P]
KRYPTON (3S,3P) -> [2S,2P]
RUBIDIUM (5S,6P) -> [3S,3P]
STRONTIUM (5S,6P) -> [3S,3P]
YTTRIUM (5S,6P,4D) -> [3S,3P,2D]
ZIRCONIUM (5S,6P,4D) -> [3S,3P,2D]
NIOBIUM (5S,6P,4D) -> [3S,3P,2D]
MOLYBDENUM (5S,6P,4D) -> [3S,3P,2D]
TECHNETIUM (5S,6P,4D) -> [3S,3P,2D]
RUTHENIUM (5S,6P,4D) -> [3S,3P,2D]
RHODIUM (5S,6P,4D) -> [3S,3P,2D]
PALLADIUM (5S,6P,4D) -> [3S,3P,2D]
SILVER (5S,6P,4D) -> [3S,3P,2D]
CADMIUM (3S,3P,4D) -> [2S,2P,2D]
INDIUM (3S,3P) -> [2S,2P]
TIN (3S,3P) -> [2S,2P]
ANTIMONY (3S,3P) -> [2S,2P]
TELLERIUM (3S,3P) -> [2S,2P]
IODINE (3S,3P) -> [2S,2P]
XENON (3S,3P) -> [2S,2P]
CESIUM (5S,6P) -> [3S,3P]
BARIUM (5S,6P) -> [3S,3P]
LANTHANUM (5S,6P,3D) -> [3S,3P,2D]
HAFNIUM (5S,6P,3D) -> [3S,3P,2D]
TANTALUM (5S,6P,3D) -> [3S,3P,2D]
WOLFFRAM (5S,6P,3D) -> [3S,3P,2D]
RHENIUM (5S,6P,3D) -> [3S,3P,2D]
OSMIUM (5S,6P,3D) -> [3S,3P,2D]
IRIDIUM (5S,6P,3D) -> [3S,3P,2D]
PLATINUM (5S,6P,3D) -> [3S,3P,2D]
GOLD (5S,6P,3D) -> [3S,3P,2D]
URANIUM (6S,5P,2D,2F) -> [3S,3P,2D,2F]
NEPTUNIUM (6S,5P,2D,2F) -> [3S,3P,2D,2F]
PLUTONIUM (7S,6P,2D,2F) -> [3S,3P,2D,2F]
Effective Core Potentials
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