MOLPRO Basis Query, basis=cc-pVTZ-DK


  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)
Y - Cd : K.A. Peterson, D. Figgen, M. Dolg, and H. Stoll, J. Chem. Phys. 126, 124101 (2007).
Hf - Hg: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, J. Chem. Phys. 130, 164108 (2009).
In-Xe, Tl-Rn : D.H. Bross and K.A. Peterson, Theor. Chem. Acc. 133, 1434(2013)
K-Ca, Rb-Sr: J.G. Hill and K.A. Peterson, J. Chem. Phys. 147, 244106 (2017).

Original basis sets:                                                          

 HYDROGEN     (5s,2p,1d) -> [3s,2p,1d]                          

 HELIUM       (6s,2p,1d) -> [3s,2p,1d]                          

 BORON        (10s,5p,2d,1f) -> [4s,3p,2d,1f]                   

 CARBON       (10s,5p,2d,1f) -> [4s,3p,2d,1f]                   

 NITROGEN     (10s,5p,2d,1f) -> [4s,3p,2d,1f]                   

 OXYGEN       (10s,5p,2d,1f) -> [4s,3p,2d,1f]                   

 FLUORINE     (10s,5p,2d,1f) -> [4s,3p,2d,1f]                   

 NEON         (10s,5p,2d,1f) -> [4s,3p,2d,1f]                   

 ALUMINUM     (15s,9p,2d,1f) -> [5s,4p,2d,1f]                   

 SILICON      (15s,9p,2d,1f) -> [5s,4p,2d,1f]                   

 PHOSPHORUS   (15s,9p,2d,1f) -> [5s,4p,2d,1f]                   

 SULFUR       (15s,9p,2d,1f) -> [5s,4p,2d,1f]                   

 CHLORINE     (15s,9p,2d,1f) -> [5s,4p,2d,1f]                   

 ARGON        (15s,9p,2d,1f) -> [5s,4p,2d,1f]                   

 GALLIUM      (20s,13p,9d,1f) -> [6s,5p,2d,1f]                  

 GERMANIUM    (20s,13p,9d,1f) -> [6s,5p,2d,1f]                  

 ARSENIC      (20s,13p,9d,1f) -> [6s,5p,2d,1f]                  

 SELENIUM     (20s,13p,9d,1f) -> [6s,5p,2d,1f]                  

 BROMINE      (20s,13p,9d,1f) -> [6s,5p,2d,1f]                  

 KRYPTON      (20s,13p,9d,1f) -> [6s,5p,2d,1f]