!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 - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
!Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
!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).
! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys.
! 96, 6769 (1992).
! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
!
HYDROGEN ! (6s,3p,2d,1f) -> [4s,3p,2d,1f]
S 3
1 82.64000000 0.2006000000E-02
2 12.41000000 0.1534300000E-01
3 2.824000000 0.7557900000E-01
S 1
1 0.7977000000 1.000000000
S 1
1 0.2581000000 1.000000000
S 1
1 0.8989000000E-01 1.000000000
P 1
1 2.292000000 1.000000000
P 1
1 0.8380000000 1.000000000
P 1
1 0.2920000000 1.000000000
D 1
1 2.062000000 1.000000000
D 1
1 0.6620000000 1.000000000
F 1
1 1.397000000 1.000000000
HYDROGEN ! Diffuse (1s,1p,1d,1f)
S 1
1 0.236300000E-01 1.00000000
P 1
1 0.848000000E-01 1.00000000
D 1
1 0.190000000 1.00000000
F 1
1 0.360000000 1.00000000
OXYGEN ! (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
S 9
1 61420.00000 0.9000000000E-04
2 9199.000000 0.6980000000E-03
3 2091.000000 0.3664000000E-02
4 590.9000000 0.1521800000E-01
5 192.3000000 0.5242300000E-01
6 69.32000000 0.1459210000
7 26.97000000 0.3052580000
8 11.10000000 0.3985080000
9 4.682000000 0.2169800000
S 9
1 61420.00000 -0.2000000000E-04
2 9199.000000 -0.1590000000E-03
3 2091.000000 -0.8290000000E-03
4 590.9000000 -0.3508000000E-02
5 192.3000000 -0.1215600000E-01
6 69.32000000 -0.3626100000E-01
7 26.97000000 -0.8299200000E-01
8 11.10000000 -0.1520900000
9 4.682000000 -0.1153310000
S 1
1 1.428000000 1.000000000
S 1
1 0.5547000000 1.000000000
S 1
1 0.2067000000 1.000000000
P 3
1 63.42000000 0.6044000000E-02
2 14.66000000 0.4179900000E-01
3 4.459000000 0.1611430000
P 1
1 1.531000000 1.000000000
P 1
1 0.5302000000 1.000000000
P 1
1 0.1750000000 1.000000000
D 1
1 3.775000000 1.000000000
D 1
1 1.300000000 1.000000000
D 1
1 0.4440000000 1.000000000
F 1
1 2.666000000 1.000000000
F 1
1 0.8590000000 1.000000000
G 1
1 1.846000000 1.000000000
OXYGEN ! Diffuse (1s,1p,1d,1f,1g)
S 1
1 0.695900000E-01 1.00000000
P 1
1 0.534800000E-01 1.00000000
D 1
1 0.154000000 1.00000000
F 1
1 0.324000000 1.00000000
G 1
1 0.714000000 1.00000000
Basis Set Library Information on: aug-cc-pVQZ
Augmented cc-pVQZ Basis
-----------------------
Elements Contraction References
H : (7s,4p,3d,2f) -> [5s,4p,3d,2f] T.H. Dunning, Jr. J. Chem.
He : (7s,4p,3d,2f) -> [5s,4p,3d,2f] D.E. Woon and T.H. Dunning, Jr.
J. Chem. Phys. 100, 2975 (1994)
Li - Ne: (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] Phys. 90, 1007 (1989).
R.A. Kendall, T.H. Dunning, Jr. and
R.J. Harrison, JCP 96, 6769 (1992).
Na - Ar: (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] D.E. Woon and T.H. Dunning, Jr.
J. Chem. Phys. 98, 1358 (1993).
Ga - Kr: (22s,17p,13d,3f,2g)-> [8s,7p,5d,3f,2g] A.K. Wilson, D.E. Woon, K.A.
Peterson, T.H. Dunning, Jr.,
J. Chem. Phys., (submitted)
**
The diffuse functions for Li, Be, Na and Mg are from D.E. Woon and T.H.
Dunning (to be published).
Additional core/valence functions which are added to the original cc-pVQZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use. For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state. The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state. The polarization exponents were
optimized at the SD-CI level.
**
The extra diffuse nonpolarization functions were optimized in Hartree-Fock
calculations on the lowest state of the anion. The extra polarization
functions were optimized in SD-CI calculations.
**
aug-cc-pVQZ Atomic Energies
ROHF
State UHF (noneq) ROHF (noneq) ROHF(equiv) HF Limit (equiv)
----- ---------- ----------- ----------- ---------
H 2-S -0.499948 -0.499948 -0.499948 -0.50000
B 2-P -24.532984 -24.528975 -24.52906
C 3-P -37.693352 -37.688323 -37.68862
N 4-S -54.403820 -54.400225 -54.40094
O 3-P -74.817625 -74.811064 -74.80940
F 2-P -99.414085 -99.409209 -99.40935
Al 2-P -241.880425 -241.876489 -241.87671
Si 3-P -288.858432 -288.854121 -288.85436
P 4-S -340.718741 -340.718349 -340.71878
S 3-P -397.512691 -397.506701 -397.50490
Cl 2-P -459.489180 -459.483292 -459.481453 -459.48207
**
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 -0.499948 -0.499948 -0.499948 -0.499948 -0.499948
B 2-P -24.580229 -24.597013
C 3-P -37.765872 -37.784120
N 4-S -54.508441 -54.524499
O 3-P -74.976709 -74.994255
F 2-P -99.637976 -99.652601
Al 2-P -241.918523 -241.931406
Si 3-P -288.918498 -288.935905
P 4-S -340.808118 -340.827600
S 3-P -397.640930 -397.666577
Cl 2-P -459.665639 -459.693683
**
CCSD(noneq) CCSD(T)(noneq) CCSDT(noneq)
UHF UHF UHF
State Froz. core Froz. core Froz. core
----- ---------- ---------- ----------
H 2-S -0.499948 -0.499948 -0.499948
B 2-P -24.599481 -24.600948
C 3-P -37.784472 -37.786875 -37.78733999
N 4-S -54.522611 -54.525511 -54.52584603
O 3-P -74.991399 -74.995268 -74.99559337
F 2-P -99.647981 -99.652908 -99.65309772
Al 2-P -241.932466 -241.933748
Si 3-P -288.934931 -288.937790
P 4-S -340.823670 -340.828267
S 3-P -397.662131 -397.667984
Cl 2-P -459.687426 -459.694743
**
MOLPRO 99 and earlier MOLPRO 2000
CCSD(noneq) CCSD(T)(noneq) CCSD(noneq) CCSD(T)(noneq)
ROHF ROHF ROHF ROHF
State Froz. core Froz. core Froz. core Froz. core
----- ---------- ---------- ---------- -----------
H 2-S -0.499948 -0.499948 -0.499948 -0.499948
B 2-P -24.599250 -24.600859 -24.599260 -24.600869
C 3-P -37.784066 -37.786603 -37.784096 -37.786635
N 4-S -54.522068 -54.525055 -54.522106 -54.525095
O 3-P -74.990856 -74.994846 -74.990931 -74.994931
F 2-P -99.647665 -99.652665 -99.647714 -99.652718
Al 2-P -241.932174 -241.933670
Si 3-P -288.934331 -288.937445
P 4-S -340.823075 -340.827793
S 3-P -397.661336 -397.667516 -397.661388 -397.667573
Cl 2-P -459.686903 -459.694481
**
CCSD(noneq) CCSD(T)(noneq) CISD(noneq) CISD+Q(noneq) Full CI (noneq)
R/U R/U ROHF ROHF ROHF
State Froz. core Froz. core Froz. core Froz. core Froz. core
----- ---------- ---------- ---------- ---------- ----------
H 2-S -0.499948 -0.499948 -0.499948 -0.499948 -0.499948
B 2-P -24.60132740
C 3-P -37.784261 -37.786774 -37.783477
N 4-S -54.522356 -54.525300
F 2-P -99.647866 -99.652845
Si 3-P -288.934712 -288.937759
P 4-S -340.821764
Ar 1-S
