Molpro basis library sto3gs (STO-3G*)
Generated from data/sto3gs.bas at Mon Jul 5 13:48:29 BST 1999
Literature Citation
Elements References
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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
POLARIZATION AND/OR DIFFUSE FUNCTIONS
Elements Reference
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Na - Ar: J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. Pople, J. Chem.
Phys. 64, 5142 (1976)
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]
SODIUM (1d)
MAGNESIUM (9S,6P) -> [3S,2P]
MAGNESIUM (1d)
ALUMINUM (9S,6P) -> [3S,2P]
ALUMINUM (1d)
SILICON (9S,6P) -> [3S,2P]
SILICON (1d)
PHOSPHORUS (9S,6P) -> [3S,2P]
PHOSPHORUS (1d)
SULFUR (9S,6P) -> [3S,2P]
SULFUR (1d)
CHLORINE (9S,6P) -> [3S,2P]
CHLORINE (1d)
ARGON (9S,6P) -> [3S,2P]
ARGON (1d)