MOLPRO Basis Query, basis=d-aug-cc-pV5Z
Molpro basis library daug_cc_pv5z (d-aug-cc-pV5Z)
Generated from daug_cc_pv5z.bas at Mon Dec 4 05:23:56 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 : Unofficial set from D. Feller.
B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
Na - Mg: Unofficial set from D. Feller.
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).
Diffuse s exponent - S. Mielke
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 (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
HYDROGEN (1s,1p,1d,1f,1g)
HYDROGEN (1s,1p,1d,1f,1g)
HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
HELIUM (1s,1p,1d,1f,1g)
HELIUM (1s,1p,1d,1f,1g)
BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
BORON (1s,1p,1d,1f,1g,1h)
BORON (1s,1p,1d,1f,1g,1h)
CARBON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
CARBON (1s,1p,1d,1f,1g,1h)
CARBON (1s,1p,1d,1f,1g,1h)
NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
NITROGEN (1s,1p,1d,1f,1g,1h)
NITROGEN (1s,1p,1d,1f,1g,1h)
OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
OXYGEN (1s,1p,1d,1f,1g,1h)
OXYGEN (1s,1p,1d,1f,1g,1h)
FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
FLUORINE (1s,1p,1d,1f,1g,1h)
FLUORINE (1s,1p,1d,1f,1g,1h)
NEON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
NEON (1s,1p,1d,1f,1g,1h)
NEON (1s,1p,1d,1f,1g,1h)