MOLPRO Basis Query, basis=STO-3G
Molpro basis library sto3g (STO-3G)
Generated from data/sto3g.bas at Mon Jul 5 16:33:09 BST 1999
Literature Citation
Elements References
-------- ----------
H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
J. Chem. Phys. 2769 (1970).
K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
HYDROGEN (3S) -> [1S]
HELIUM (3S) -> [1S]
LITHIUM (6S,3P) -> [2S,1P]
BERYLLIUM (6S,3P) -> [2S,1P]
BORON (6S,3P) -> [2S,1P]
CARBON (6S,3P) -> [2S,1P]
NITROGEN (6S,3P) -> [2S,1P]
OXYGEN (6S,3P) -> [2S,1P]
FLUORINE (6S,3P) -> [2S,1P]
NEON (6S,3P) -> [2S,1P]
SODIUM (9S,6P) -> [3S,2P]
MAGNESIUM (9S,6P) -> [3S,2P]
ALUMINUM (9S,6P) -> [3S,2P]
SILICON (9S,6P) -> [3S,2P]
PHOSPHORUS (9S,6P) -> [3S,2P]
SULFUR (9S,6P) -> [3S,2P]
CHLORINE (9S,6P) -> [3S,2P]
ARGON (9S,6P) -> [3S,2P]
POTASSIUM (12S,9P) -> [4S,3P]
CALCIUM (12S,9P) -> [4S,3P]
SCANDIUM (12S,9P,3D) -> [4S,3P,1D]
TITANIUM (12S,9P,3D) -> [4S,3P,1D]
VANADIUM (12S,9P,3D) -> [4S,3P,1D]
CHROMIUM (12S,9P,3D) -> [4S,3P,1D]
MANGANESE (12S,9P,3D) -> [4S,3P,1D]
IRON (12S,9P,3D) -> [4S,3P,1D]
COBALT (12S,9P,3D) -> [4S,3P,1D]
NICKEL (12S,9P,3D) -> [4S,3P,1D]
COPPER (12S,9P,3D) -> [4S,3P,1D]
ZINC (12S,9P,3D) -> [4S,3P,1D]
GALLIUM (12S,9P,3D) -> [4S,3P,1D]
GERMANIUM (12S,9P,3D) -> [4S,3P,1D]
ARSENIC (12S,9P,3D) -> [4S,3P,1D]
SELENIUM (12S,9P,3D) -> [4S,3P,1D]
BROMINE (12S,9P,3D) -> [4S,3P,1D]
KRYPTON (12S,9P,3D) -> [4S,3P,1D]
RUBIDIUM (15S,12P,3D) -> [5S,4P,1D]
STRONTIUM (15S,12P,3D) -> [5S,4P,1D]
YTTRIUM (15S,12P,6D) -> [5S,4P,2D]
ZIRCONIUM (15S,12P,6D) -> [5S,4P,2D]
NIOBIUM (15S,12P,6D) -> [5S,4P,2D]
MOLYBDENUM (15S,12P,6D) -> [5S,4P,2D]
TECHNETIUM (15S,12P,6D) -> [5S,4P,2D]
RUTHENIUM (15S,12P,6D) -> [5S,4P,2D]
RHODIUM (15S,12P,6D) -> [5S,4P,2D]
PALLADIUM (15S,12P,6D) -> [5S,4P,2D]
SILVER (15S,12P,6D) -> [5S,4P,2D]
CADMIUM (15S,12P,6D) -> [5S,4P,2D]
INDIUM (15S,12P,6D) -> [5S,4P,2D]
TIN (15S,12P,6D) -> [5S,4P,2D]
ANTIMONY (15S,12P,6D) -> [5S,4P,2D]
TELLERIUM (15S,12P,6D) -> [5S,4P,2D]