Molpro basis library rydberg3 (Dunning-Hay DZP + diff. p + Rydberg)
Generated from data/rydberg3.bas at Mon Jul 5 13:39:06 BST 1999
Literature Citation
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. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
HYDROGEN (4s) -> [2s]
HYDROGEN (1p)
HYDROGEN Diffuse (1s)
LITHIUM (9s,4p) -> [3s,2p]
LITHIUM (1d)
LITHIUM Diffuse (1s,1p)
BERYLLIUM (9s,5p) -> [3s,2p]
BERYLLIUM (1d)
BERYLLIUM Diffuse (1p)
BORON (9s,5p) -> [3s,2p]
BORON (1d)
BORON Diffuse (1p)
BORON Rydberg (1s,1p,1d)
CARBON (9s,5p) -> [3s,2p]
CARBON (1d)
CARBON Diffuse (1p)
CARBON Rydberg (1s,1p,1d)
NITROGEN (9s,5p) -> [3s,2p]
NITROGEN (1d)
NITROGEN Diffuse (1p)
NITROGEN Rydberg (1s,1p,1d)
OXYGEN (9s,5p) -> [3s,2p]
OXYGEN (1d)
OXYGEN Diffuse (1p)
OXYGEN Rydberg (1s,1p,1d)
FLUORINE (9s,5p) -> [3s,2p]
FLUORINE (1d)
FLUORINE Diffuse (1p)
FLUORINE Rydberg (1s,1p,1d)
NEON (9s,5p) -> [3s,2p]
NEON (1d)
NEON Diffuse (1p)
NEON Rydberg (1s,1p,1d)