Molpro basis library rydberg5 (Dunning-Hay DZP + Rydberg")
Generated from data/rydberg5.bas at Mon Jul 5 13:40:07 BST 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).
POLARIZATION AND/OR DIFFUSE FUNCTIONS
T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
HYDROGEN (4s) -> [2s]
HYDROGEN (1p)
BORON (9s,5p) -> [4s,2p]
BORON (1d)
BORON Rydberg (1s,1p,1d)
CARBON (9s,5p) -> [4s,2p]
CARBON (1d)
CARBON Rydberg (1s,1p,1d)
NITROGEN (9s,5p) -> [4s,2p]
NITROGEN (1d)
NITROGEN Rydberg (1s,1p,1d)
OXYGEN (9s,5p) -> [4s,2p]
OXYGEN (1d)
OXYGEN Rydberg (1s,1p,1d)
FLUORINE (9s,5p) -> [4s,2p]
FLUORINE (1d)
FLUORINE Rydberg (1s,1p,1d)
NEON (9s,5p) -> [4s,2p]
NEON (1d)
NEON Rydberg (1s,1p,1d)
ALUMINUM (11s,7p) -> [6s,4p]
ALUMINUM (1d)
ALUMINUM Rydberg (1s,1p,1d)
SILICON (11s,7p) -> [6s,4p]
SILICON (1d)
SILICON Rydberg (1s,1p,1d)
PHOSPHORUS (11s,7p) -> [6s,4p]
PHOSPHORUS (1d)
PHOSPHORUS Rydberg (1s,1p,1d)
SULFUR (11s,7p) -> [6s,4p]
SULFUR (1d)
SULFUR Rydberg (1s,1p,1d)
CHLORINE (11s,7p) -> [6s,4p]
CHLORINE (1d)
CHLORINE Rydberg (1s,1p,1d)