MOLPRO Basis Query, basis=aug-cc-pVQZ
Literature Citation
Elements References
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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-Be : B.P. Prascher, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., A.K. Wilson, Theor. Chem. Acc., in press (2010).
B - Ne : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
Na - Mg: B.P. Prascher, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., A.K. Wilson, Theor. Chem. Acc., in press (2010).
Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005).
Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning, J. Chem. Phys. 110, 7667 (1999).
POLARIZATION AND/OR DIFFUSE FUNCTIONS
Elements References
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B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
6769 (1992).
HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f]
HYDROGEN Diffuse (1s,1p,1d,1f)
HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,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)
CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,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)
OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,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)
NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
NEON Diffuse (1s,1p,1d,1f,1g)
ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
ALUMINUM Diffuse (1s,1p,1d,1f,1g)
SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
SILICON Diffuse (1s,1p,1d,1f,1g)
PHOSPHORUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
PHOSPHORUS Diffuse (1s,1p,1d,1f,1g)
SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
SULFUR Diffuse (1s,1p,1d,1f,1g)
CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
CHLORINE Diffuse (1s,1p,1d,1f,1g)
ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
ARGON Diffuse (1s,1p,1d,1f,1g)
GALLIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
GALLIUM Diffuse (1s,1p,1d,1f,1g)
GERMANIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
GERMANIUM Diffuse (1s,1p,1d,1f,1g)
ARSENIC (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
ARSENIC Diffuse (1s,1p,1d,1f,1g)
SELENIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
SELENIUM Diffuse (1s,1p,1d,1f,1g)
BROMINE (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
BROMINE Diffuse (1s,1p,1d,1f,1g)
KRYPTON (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
KRYPTON Diffuse (1s,1p,1d,1f,1g)