Molpro basis library dunning_dzp (DZP (Dunning))
Generated from dunning_dzp.bas at Tue Nov 16 17:41:04 GMT 1999
Literature Citation
T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
POLARIZATION AND/OR DIFFUSE FUNCTIONS
H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
HYDROGEN (4s) -> [2s]
HYDROGEN (1p)
LITHIUM (9s,4p) -> [4s,2p]
LITHIUM (1d)
BORON (9s,5p) -> [4s,2p]
BORON (1d)
CARBON (9s,5p) -> [4s,2p]
CARBON (1d)
NITROGEN (9s,5p) -> [4s,2p]
NITROGEN (1d)
OXYGEN (9s,5p) -> [4s,2p]
OXYGEN (1d)
FLUORINE (9s,5p) -> [4s,2p]
FLUORINE (1d)
NEON (9s,5p) -> [4s,2p]
NEON (1d)
ALUMINUM (11s,7p) -> [6s,4p]
ALUMINUM (1d)
SILICON (11s,7p) -> [6s,4p]
SILICON (1d)
PHOSPHORUS (11s,7p) -> [6s,4p]
PHOSPHORUS (1d)
SULFUR (11s,7p) -> [6s,4p]
SULFUR (1d)
CHLORINE (11s,7p) -> [6s,4p]
CHLORINE (1d)