MOLPRO Basis Query (current), basis=AVQZ


  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-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                               
--------                             ---------                                
 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)