MOLPRO Basis Query, basis=d-aug-cc-pVQZ
Molpro basis library daug_cc_pvqz (d-aug-cc-pVQZ)
Generated from daug_cc_pvqz.bas at Mon Dec 4 05:23:28 GMT 2000
Literature Citation
Elements References
-------- ----------
H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
POLARIZATION AND/OR DIFFUSE FUNCTIONS
Elements References
-------- ---------
H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
6769 (1992).
Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
POLARIZATION AND/OR DIFFUSE FUNCTIONS
Elements References
-------- ---------
H - He: D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
B - F:
Al - Cl:
HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f]
HYDROGEN Diffuse (1s,1p,1d,1f)
HYDROGEN Diffuse (1s,1p,1d,1f)
HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f]
HELIUM Diffuse (1s,1p,1d,1f)
HELIUM Diffuse (1s,1p,1d,1f)
BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
BORON Diffuse (1s,1p,1d,1f,1g)
BORON Diffuse (1s,1p,1d,1f,1g)
CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
CARBON Diffuse (1s,1p,1d,1f,1g)
CARBON Diffuse (1s,1p,1d,1f,1g)
NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
NITROGEN Diffuse (1s,1p,1d,1f,1g)
NITROGEN Diffuse (1s,1p,1d,1f,1g)
OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
OXYGEN Diffuse (1s,1p,1d,1f,1g)
OXYGEN Diffuse (1s,1p,1d,1f,1g)
FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
FLUORINE Diffuse (1s,1p,1d,1f,1g)
FLUORINE Diffuse (1s,1p,1d,1f,1g)
NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
NEON Diffuse (1s,1p,1d,1f,1g)
NEON Diffuse (1s,1p,1d,1f,1g)