MOLPRO Basis Query, basis=d-aug-cc-pVTZ
Molpro basis library daug_cc_pvtz (d-aug-cc-pVTZ)
Generated from daug_cc_pvtz.bas at Mon Dec 4 05:23:10 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 (5s,2p,1d) -> [3s,2p,1d]
HYDROGEN Diffuse (1s,1p,1d)
HYDROGEN Diffuse (1s,1p,1d)
HELIUM (6s,2p,1d) -> [3s,2p,1d]
HELIUM Diffuse (1s,1p,1d)
HELIUM Diffuse (1s,1p,1d)
BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
BORON Diffuse (1s,1p,1d,1f)
BORON Diffuse (1s,1p,1d,1f)
CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
CARBON Diffuse (1s,1p,1d,1f)
CARBON Diffuse (1s,1p,1d,1f)
NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f]
NITROGEN Diffuse (1s,1p,1d,1f)
NITROGEN Diffuse (1s,1p,1d,1f)
OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f]
OXYGEN Diffuse (1s,1p,1d,1f)
OXYGEN Diffuse (1s,1p,1d,1f)
FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f]
FLUORINE Diffuse (1s,1p,1d,1f)
FLUORINE Diffuse (1s,1p,1d,1f)
NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
NEON Diffuse (1s,1p,1d,1f)
NEON Diffuse (1s,1p,1d,1f)