!Elements References
!-------- ----------
!H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
! J. Chem. Phys. 72, 650 (1980)
!Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
!K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
! J. Chem. Phys. 107, 5016 (1997).
!Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
!
!
!
!Elements References
! -------- ----------
! H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (198
!4)
!Elements Reference
! -------- ----------
! H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
! (1983).
!
HYDROGEN ! (5s) -> [3s]
S 3
1 33.86500000 0.2549380000E-01
2 5.094790000 0.1903730000
3 1.158790000 0.8521610000
S 1
1 0.3258400000 1.000000000
S 1
1 0.1027410000 1.000000000
HYDROGEN ! (3p,1d)
P 1
1 3.00000000 1.00000000
P 1
1 0.750000000 1.00000000
P 1
1 0.187500000 1.00000000
D 1
1 1.00000000 1.00000000
HYDROGEN ! (Diffuse s)
S 1
1 0.360000000E-01 1.00000000
OXYGEN ! (11s,5p) -> [4s,3p]
S 6
1 8588.500000 0.1895150000E-02
2 1297.230000 0.1438590000E-01
3 299.2960000 0.7073200000E-01
4 87.37710000 0.2400010000
5 25.67890000 0.5947970000
6 3.740040000 0.2808020000
L 3
1 42.11750000 0.1138890000 0.3651140000E-01
2 9.628370000 0.9208110000 0.2371530000
3 2.853320000 -0.3274470000E-02 0.8197020000
L 1
1 0.9056610000 1.000000000 1.000000000
L 1
1 0.2556110000 1.000000000 1.000000000
OXYGEN ! (3d,1f)
D 1
1 5.16000000 1.00000000
D 1
1 1.29200000 1.00000000
D 1
1 0.322500000 1.00000000
F 1
1 1.40000000 1.00000000
OXYGEN ! (Diffuse sp)
L 1
1 0.845000000E-01 1.00000000 1.00000000
Basis Set Library Information on: 6-311++G(3df,3pd)
6-311++G(3df,3pd) Valence Triple Zeta + Diffuse + Extended Polarization Basis
-----------------------------------------------------------------------------
Elements Contraction References
H: (6s,3p,1d) ->[4s,3p,1d] R. Krishnan, J.S. Binkley, R. Seeger
He: (5s,3p,1d) ->[3s,3p,1d] and J.A. Pople, J. Chem. Phys. 72, 650
Li - Ne: (12s,6p,3d,1f) ->[5s,4p,3d,1f] (1980).
Na - Ar: (14s,11p,3d,1f) ->[7s,6p,3d,1f]
**
Diffuse Functions: T. Clark, J. Chandrasekhar, G.W. Spitznagel and
P. von R. Schleyer. J. Comp. Chem. 4, 294 (1983)
P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch,
Chem. Phys. Lett. 197, 499 (1992).
Polarization Funct's: M.J. Frisch, J.A. Pople and J.S. Binkley J. Chem.
Phys. 80 3265 (1984).
**
This basis is the largest Pople-style basis set which has been published.
Note: This basis set uses 5-component d and 7-component f functions.
**
6-311++G(3df,3pd) Atomic Energies
ROHF
State UHF (noneq) ROHF (noneq) ROHF(equiv) HF Limit (equiv)
----- ---------- ----------- ----------- ---------
H 2-S -0.498233 -0.498233 -0.498233 -0.50000
He 1-S -2.86168
Li 2-S -7.432026 -7.432026 -7.432026 -7.43273
Be 1-S -14.571941 -14.57302
B 2-P -24.531081 -24.52906
C 3-P -37.690253 -37.68862
N 4-S -54.398892 -54.40094
O 3-P -74.809340 -74.80940
F 2-P -99.401809 -99.40935
Ne 1-S -128.54710
Na 2-S -161.85891
Mg 1-S -199.61463
Al 2-P -241.87671
Si 3-P -288.85436
P 4-S -340.71878
S 3-P -397.502849 -397.50490
Cl 2-P -459.48207
Ar 1-S -526.81751
K 2-S -599.16479
**
MP2(noneq) MP2(noneq) MP4(noneq) QCISD(noneq) QCISD(T)(noneq)
State No core Froz. core Froz. core Froz. core Froz. core
----- ---------- ---------- ---------- -------------- --------------
H 2-S -0.498233 -0.498233 -0.498233 -0.498233 -0.498233
He 1-S
Li 2-S -7.445286 -7.432026 -7.432026 -7.432026 -7.432026
Be 1-S -14.599854
B 2-P
C 3-P -37.756851 -37.776422
N 4-S -54.494366 -54.511727
O 3-P -74.952421
F 2-P -99.624957 -99.602117 -99.617309
Ne 1-S
S 3-P -397.617577 -397.643967
