Huzinaga y Dunning tienen desde hace tiempo una excelentes bases GTO's para los sistemas atómicos pequeños, unas sin contraer y otras contraídas, pero además, en 1984 Huzinaga ha desarrollado y publicado una tabla que es tal vez la más extensa y sistemática, de funciones GTO desde el Li al Radon incluyendo iones.
Sus características se centran en:
Además el procedimiento de obtención es muy sistemático, riguroso y completo.
Basis Set Library Information on: MIDI (Huzinaga)
Huzinaga MIDI Split Valence Basis
---------------------------------
Elements Contraction References
H - He: (3s) -> [2s] S. Huzinaga, Ed., J. Andzelm, M. Klobukowski,
Li - Be: (6s) -> [3s] E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in
B - Ne: (6s,3p) -> [3s,2p] Gaussian Basis Sets for Molecular Calculations:
Na - Mg: (9s,3p) -> [4s,1p] Elsevier, Amsterdam, 1984.
Al - Ar: (9s,6p) -> [4s,3p]
K - Ca (12s,6p) -> [5s,2p]
**
MIDI Atomic Energies
ROHF
State UHF (noneq) HF Limit (equiv)
----- ---------- ---------
H 2-S -0.496979 -0.50000
He 1-S -2.835679 -2.86168
Li 2-S -7.380802 -7.43273
Be 1-S -14.481992 -14.57302
B 2-P -24.383095 -24.52906
C 3-P -37.467717 -37.68862
N 4-S -54.086483 -54.40094
O 3-P -74.367846 -74.80940
F 2-P -98.812816 -99.40935
Ne 1-S -127.762410 -128.54710
Al 2-P -240.558511 -241.87671
Si 3-P -287.343571 -288.85436
P 4-S -339.028352 -340.71878
S 3-P -395.557114 -397.50490
Cl 2-P -457.289836 -459.48207
K 2-S -596.424812 -599.16479
De Dunning son las funciones de base cc-pVXZ o conjuntos de funciones consistentes para correlación y polarización en la capa de valencia X-Zeta, que van desde la Doble a la quinta o sexta
Basis Set Library Information on: cc-pVTZ
Correlation Consistent Polarized Valence Double Zeta (cc-pVTZ) Basis
--------------------------------------------------------------------
!
! BASIS="cc-pVTZ"
!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).
!Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
**
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.
**
Note that the Ga - Kr basis sets are intended for use with a 14 orbital
frozen core, i.e. (1s,2s,2px,2py,2pz,3s,3px,3py,3pz,3d(z2),3d(x2-y2),3dxy,
3dxz,3dyz) atomic orbitals. This is not the default in Gaussian, which
keeps the 3d space active.
**
cc-pVTZ Atomic Energies
ROHF
State UHF (noneq) ROHF (noneq) ROHF(equiv) HF Limit (equiv)
----- ---------- ----------- ----------- ---------
H 2-S -0.499810 -0.499810 -0.499810 -0.50000
He 1-S -2.861153 -2.861153 -2.861153 -2.86168
Li 2-S -7.432702 -7.432702 -7.432702 -7.43273
Be 1-S -14.572873 -14.572873 -14.572873 -14.57302
B 2-P -24.532068 -24.528147 -24.528098 -24.52906
C 3-P -37.691569 -37.686708 -37.686662 -37.68862
N 4-S -54.400686 -54.397359 -54.397359 -54.40094
O 3-P -74.811757 -74.805644 -74.803078 -74.80940
F 2-P -99.405525 -99.400935 -99.399194 -99.40935
Ne 1-S -128.531862 -128.531862 -128.531862 -128.54710
Na 2-S -161.858036 -161.857996 -161.857995 -161.85891
Mg 1-S -199.613347 -199.613347 -199.613347 -199.61463
Al 2-P -241.879045 -241.875131 -241.875030 -241.87671
Si 3-P -288.856427 -288.852151 -288.852036 -288.85436
P 4-S -340.716306 -340.715984 -340.715984 -340.71878
S 3-P -397.509268 -397.503612 -397.501584 -397.50490
Cl 2-P -459.485433 -459.479836 -459.478249 -459.48207
Ar 1-S -526.813134 -526.813134 -526.813134 -526.81751
Ca 1-S -676.757937 -676.757937 NA NA
Ga 2-P -1923.261888 -1923.258716 NA NA
Ge 3-P -2075.361073 -2075.357228 NA NA
As 4-S -2234.237136 NA NA NA
Se 3-P -2399.872088 -2399.866984 NA NA
Br 2-P -2572.445085 NA NA NA
Kr 1-S -2752.052121 NA NA NA
**
MP2(noneq) MP2(noneq) MP4(noneq) QCISD(T)(noneq)
UHF UHF UHF UHF
State No core Froz. core Froz. core Froz. core
----- ---------- ---------- ---------- --------------
H 2-S -0.499810 -0.499810 -0.499810 -0.499810
He 1-S NA -2.861153 NA NA
Li 2-S -7.432702 -7.432702 -7.432702 -7.432702
Be 1-S -14.606434 -14.601045 -14.614173 NA
B 2-P -24.583389 -24.576149 -24.594235 -24.598135
C 3-P -37.767240 -37.758488 -37.778112 -37.780781
N 4-S -54.506811 -54.496617 -54.513882 -54.514718
O 3-P -74.965972 -74.954902 -74.973102 NA
F 2-P -99.617374 -99.605360 -99.619987 -99.620436
Ne 1-S -128.809153 -128.796184 -128.803166 NA
Na 2-S NA -161.858036 -161.858036 NA
Mg 1-S NA -199.636872 -199.645187 NA
Al 2-P -241.977151 -241.914896 -241.928991 NA
Si 3-P -288.965962 -288.912503 -288.931389 NA
P 4-S -340.838975 -340.799577 -340.820544 -340.821015
S 3-P -397.658854 -397.625802 -397.652118 NA
Cl 2-P -459.675714 -459.643362 -459.670838 NA
Ar 1-S -527.050978 -527.019043 NA NA
Ca 1-S NA -676.777913 NA NA
Ga 2-P NA -1923.364660 NA NA
Ge 3-P NA -2075.480665 NA NA
As 4-S NA -2234.3741451 NA NA
Se 3-P NA -2400.033436 NA NA
Br 2-P NA -2572.639452 NA NA
Kr 1-S NA -2752.285093 NA NA
**
CCSD(noneq) CCSD(T)(noneq CCSDT
UHF UHF UHF
State Froz. core Froz. core Froz. core
----- ---------- ----------- ----------
H 2-S -0.499810 -0.499810 -0.499810
He 1-S NA NA NA
Li 2-S -7.432702 -7.432702 -7.4327021
Be 1-S -14.618427 -14.618427 NA
B 2-P -24.596786 -24.598101 -24.5985207
C 3-P -37.778726 -37.780762 -37.7812254
N 4-S -54.512431 -54.514707 -54.5150275
O 3-P -74.971050 -74.973962 -74.9742518
F 2-P -99.616770 -99.620361 -99.6205396
Ne 1-S -128.798208 -128.802454 NA
Na 2-S -161.858036 -161.858036 NA
Mg 1-S -199.647077 -199.647077 NA
Al 2-P NA NA NA
Si 3-P -288.930676 -288.933123 -288.9338669
P 4-S -340.817237 -340.821020 -340.8217855
S 3-P -397.648741 -397.653349 -397.6541053
Cl 2-P NA NA NA
Ca 1-S -676.786666 -676.786666 NA
Br 2-P -2572.598161 -2572.602627 NA
**
CISD(noneq) CISD+Q(noneq) Full CI (noneq) CCSDTQ
ROHF ROHF ROHF ROHF
State Froz. core Froz. core Froz. core Froz. core
----- ---------- ----------- ---------- -----------
H 2-S -0.499810 -0.499810 -0.499810 -0.499810
He 1-S NA NA NA NA
Li 2-S -7.432701 -7.432702 -7.432702 NA
Be 1-S NA NA NA NA
B 2-P -24.596499 -24.601628 -24.5984920 NA
C 3-P -37.777811 -37.782733 -37.78116931 -37.781169
Así, para el átomo de Hidrogeno, la base anterior es:
HYDROGEN ! (5s,2p,1d) -> [3s,2p,1d] S 3 1 33.87000000 0.6068000000E-02 2 5.095000000 0.4530800000E-01 3 1.159000000 0.2028220000 S 1 1 0.3258000000 1.000000000 S 1 1 0.1027000000 1.000000000 P 1 1 1.407000000 1.000000000 P 1 1 0.3880000000 1.000000000 D 1 1 1.057000000 1.000000000
Y para el átomo de Oxígeno:
OXYGEN ! (10s,5p,2d,1f) -> [4s,3p,2d,1f] S 8 1 15330.00000 0.5080000000E-03 2 2299.000000 0.3929000000E-02 3 522.4000000 0.2024300000E-01 4 147.3000000 0.7918100000E-01 5 47.55000000 0.2306870000 6 16.76000000 0.4331180000 7 6.207000000 0.3502600000 8 0.6882000000 -0.8154000000E-02 S 8 1 15330.00000 -0.1150000000E-03 2 2299.000000 -0.8950000000E-03 3 522.4000000 -0.4636000000E-02 4 147.3000000 -0.1872400000E-01 5 47.55000000 -0.5846300000E-01 6 16.76000000 -0.1364630000 7 6.207000000 -0.1757400000 8 0.6882000000 0.6034180000 S 1 1 1.752000000 1.000000000 S 1 1 0.2384000000 1.000000000 P 3 1 34.46000000 0.1592800000E-01 2 7.749000000 0.9974000000E-01 3 2.280000000 0.3104920000 P 1 1 0.7156000000 1.000000000 P 1 1 0.2140000000 1.000000000 D 1 1 2.314000000 1.000000000 D 1 1 0.6450000000 1.000000000 F 1 1 1.428000000 1.000000000
Basis Set Library Information on: aug-cc-pVTZ
Augmented cc-pVTZ Basis
-----------------------
Elements Contraction References
H : (6s,3p,2d) -> [4s,3p,2d] T.H. Dunning, Jr. J. Chem. Phys.
90, 1007 (1989).
He : (6s,3p,2d) -> [4s,3p,2d] D.E. Woon and T.H. Dunning, Jr.,
J. Chem. Phys. 100, 2975 (1994).
Li - F: (11s,6p,3d,2f) -> [5s,4p,3d,2f] T.H. Dunning, Jr. J. Chem. Phys.
90, 1007 (1989).
R.A. Kendall, T.H. Dunning, Jr. and
R.J. Harrison, JCP 96, 6796 (1992).
Na - Ar:(16s,10p,3d,2f) -> [6s,5p,3d,2f] D.E. Woon and T.H. Dunning, Jr.
J. Chem. Phys. 98, 1358 (1993).
Ga - Kr:(21s,14p,10d,2f)-> [7s,6p,4d,2f] A.K. Wilson, D.E. Woon, K.A.
Peterson, T.H. Dunning, Jr.,
J. Chem. Phys., 110, 7667 (1999).
**
The diffuse functions for Li, Be, Na and Mg are from D.E. Woon and T.H.
Dunning (to be published).
**
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
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.
**