MOLPRO Basis Query, basis=AVDZ
Molpro basis library aug_cc_pvdz (aug-cc-pVDZ)
Generated from aug_cc_pvdz.bas at Mon Dec 4 05:17:35 GMT 2000
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); ibid, 125, 074110 (2006).
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 (4s,1p) -> [2s,1p]
HYDROGEN Diffuse (1s,1p)
HELIUM (4s,1p) -> [2s,1p]
HELIUM Diffuse (1s,1p)
BORON (9s,4p,1d) -> [3s,2p,1d]
BORON Diffuse (1s,1p,1d)
CARBON (9s,4p,1d) -> [3s,2p,1d]
CARBON Diffuse (1s,1p,1d)
NITROGEN (9s,4p,1d) -> [3s,2p,1d]
NITROGEN Diffuse (1s,1p,1d)
OXYGEN (9s,4p,1d) -> [3s,2p,1d]
OXYGEN Diffuse (1s,1p,1d)
FLUORINE (9s,4p,1d) -> [3s,2p,1d]
FLUORINE Diffuse (1s,1p,1d)
NEON (9s,4p,1d) -> [3s,2p,1d]
NEON Diffuse (1s,1p,1d)
ALUMINUM (12s,8p,1d) -> [4s,3p,1d]
ALUMINUM Diffuse (1s,1p,1d)
SILICON (12s,8p,1d) -> [4s,3p,1d]
SILICON Diffuse (1s,1p,1d)
PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d]
PHOSPHORUS Diffuse (1s,1p,1d)
SULFUR (12s,8p,1d) -> [4s,3p,1d]
SULFUR Diffuse (1s,1p,1d)
CHLORINE (12s,8p,1d) -> [4s,3p,1d]
CHLORINE Diffuse (1s,1p,1d)
ARGON (12s,8p,1d) -> [4s,3p,1d]
ARGON Diffuse (1s,1p,1d)
GALLIUM (14s,11p,6d) -> [5s,4p,2d]
GALLIUM Diffuse (1s,1p,1d)
GERMANIUM (14s,11p,6d) -> [5s,4p,2d]
GERMANIUM Diffuse (1s,1p,1d)
ARSENIC (14s,11p,6d) -> [5s,4p,2d]
ARSENIC Diffuse (1s,1p,1d)
SELENIUM (14s,11p,6d) -> [5s,4p,2d]
SELENIUM Diffuse (1s,1p,1d)
BROMINE (14s,11p,6d) -> [5s,4p,2d]
BROMINE Diffuse (1s,1p,1d)
KRYPTON (14s,11p,6d) -> [5s,4p,2d]
KRYPTON Diffuse (1s,1p,1d)