MOLPRO Basis Query, basis=cc-pVDZ-DK
Generated from cc_pvdz_dk.bas at Fri Nov 15 11:21:15 GMT 2002
Literature Citation
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 - Ne : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning, J. Chem. Phys. 110, 7667 (1999).
all of above: W.A. de Jong, R.J. Harrison, and D.A. Dixon, J. Chem. Phys. 114, 48 (2001).
Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005); ibid, 125, 074110 (2006).
K-Ca, Rb-Sr: J.G. Hill and K.A. Peterson, J. Chem. Phys. 147, 244106 (2017).
Original basis sets:
HYDROGEN (4s,1p) -> [2s,1p]
HELIUM (4s,1p) -> [2s,1p]
BORON (9s,4p,1d) -> [3s,2p,1d]
CARBON (9s,4p,1d) -> [3s,2p,1d]
NITROGEN (9s,4p,1d) -> [3s,2p,1d]
OXYGEN (9s,4p,1d) -> [3s,2p,1d]
FLUORINE (9s,4p,1d) -> [3s,2p,1d]
NEON (9s,4p,1d) -> [3s,2p,1d]
ALUMINUM (12s,8p,1d) -> [4s,3p,1d]
SILICON (12s,8p,1d) -> [4s,3p,1d]
PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d]
SULFUR (12s,8p,1d) -> [4s,3p,1d]
CHLORINE (12s,8p,1d) -> [4s,3p,1d]
ARGON (12s,8p,1d) -> [4s,3p,1d]
GALLIUM (14s,11p,6d) -> [5s,4p,2d]
GERMANIUM (14s,11p,6d) -> [5s,4p,2d]
ARSENIC (14s,11p,6d) -> [5s,4p,2d]
SELENIUM (14s,11p,6d) -> [5s,4p,2d]
BROMINE (14s,11p,6d) -> [5s,4p,2d]
KRYPTON (14s,11p,6d) -> [5s,4p,2d]