!Elements References
!-------- ----------
! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
!Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
! Pople, J. Chem. Phys. 62, 2921 (1975).
!Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
!K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
! (accepted, 1998)
!**
! Note: He and Ne are unpublished basis sets taken from the Gaussian
! program
!Elements Reference
! -------- ----------
! H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
! (1983).
!Elements References
! -------- ----------
! H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (197
!3).
! Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
! D.J.
! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
! K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
! submitted to Journal of Chemical Physics
! Note: He and Ne are unpublished basis sets taken from Gaus
!sian.
!
HYDROGEN ! (4s) -> [2s]
S 3
1 18.73113700 0.3349460000E-01
2 2.825393700 0.2347269500
3 0.6401217000 0.8137573300
S 1
1 0.1612778000 1.000000000
HYDROGEN ! (Diffuse s)
S 1
1 0.360000000E-01 1.00000000
HYDROGEN ! (1p)
P 1
1 1.10000000 1.00000000
OXYGEN ! (10s,4p) -> [3s,2p]
S 6
1 5484.671700 0.1831100000E-02
2 825.2349500 0.1395010000E-01
3 188.0469600 0.6844510000E-01
4 52.96450000 0.2327143000
5 16.89757000 0.4701930000
6 5.799635300 0.3585209000
L 3
1 15.53961600 -0.1107775000 0.7087430000E-01
2 3.599933600 -0.1480263000 0.3397528000
3 1.013761800 1.130767000 0.7271586000
L 1
1 0.2700058000 1.000000000 1.000000000
OXYGEN ! (Diffuse sp)
L 1
1 0.845000000E-01 1.00000000 1.00000000
D 1
1 0.800000000 1.00000000
Basis Set Library Information on: 6-31++G**
6-31++G** Split Valence Basis
-----------------------------
Elements Contraction References
H - He: (5s,1p) -> [3s,1p] W.J. Hehre, R. Ditchfield and J.A. Pople,
Li - Ne: (11s,5p) -> [4s,3p] J. Chem. Phys. 56, 2257 (1972).
Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975)
Na - Ar: (17s,11p) -> [5s,4p] M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
Binkley, M.S. Gordon, D.J. DeFrees and J.A.
Pople, J. Chem. Phys. 77, 3654 (1982)
Note: He and Ne are unpublished basis sets
taken from the Gaussian program.
**
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
4, 294 (1983). R. Krishnam, J.S. Binkley, R. Seeger, J.A.
Pople, J. Chem. Phys. 72, 650 (1980). P.M.W. Gill, B.G.
Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett.
197, 499 (1992).
**
The 6-31++G** basis set adds a diffuse (s,p) shell to elements Li - Cl and a
single diffuse s to hydrogen.
The 6-31G basis set uses 6 Gaussians to expand the 1s core of second period
elements.
