Atomic Natural Orbital Basis
----------------------------
Elements Contraction References
H : (8s,6p,4d,3f) -> [4s,3p,2d,1f] J. Almlof and P.R. Taylor,
B - Ne: (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] J.C.P. 86, 4070 (1987).
Al - P : (18s,13p,6d,4f,2g) -> [6s,5p,3d,2f,1g] (unpublished)
Ti : (21s,16p,10d,6f) -> [7s,6p,4d,2f] C.W. Bauschlicher, Jr.
Fe : (21s,15p,10d,6f,4g)-> [7s,6p,4d,3f,2g] S. R. Langhoff and
Ni : (20s,15p,10d,6f) -> [7s,6p,4d,2f] Kormornicki, Theor. Chim. Acta
77, 263 (1990).
C.W. Bauschlicher, Jr. and
P.R. Taylor, Theor. Chim. Acta
86, 13 (1993).
**
The atomic natural orbital basis sets of Almlof, Taylor and coworkers are
based on atomic valence SD-CI densities or densities derived from state-
averaged MR SD-CI calculations. The aim was to derive generally contracted
sets with large numbers of Gaussian primitives without significant loss in
the SCF or correlation energy. Choices of what mixture of s,p,d,f,g
functions to group together were based on the natural orbital occupation
numbers.
HYDROGEN ! (8s,6p,4d,3f) -> [4s,3p,2d,1f]
S 8
1 402.0099000 -0.2420000000E-03
2 60.24196000 -0.1776000000E-02
3 13.73217000 -0.9897000000E-02
4 3.904505000 -0.3476500000E-01
5 1.282709000 -0.1213760000
6 0.4655440000 -0.2207770000
7 0.1811200000 -0.1901840000
8 0.7279100000E-01 -0.5065700000E-01
S 8
1 402.0099000 -0.3560000000E-03
2 60.24196000 -0.1274000000E-02
3 13.73217000 -0.1849300000E-01
4 3.904505000 -0.1751900000E-01
5 1.282709000 -0.4574310000
6 0.4655440000 -0.3222800000
7 0.1811200000 0.5788380000
8 0.7279100000E-01 0.1181480000
S 8
1 402.0099000 -0.4190000000E-03
2 60.24196000 -0.3615000000E-02
3 13.73217000 -0.1750700000E-01
4 3.904505000 -0.1636840000
5 1.282709000 -1.177592000
6 0.4655440000 1.845239000
7 0.1811200000 -0.7117840000
8 0.7279100000E-01 -0.1712490000
S 8
1 402.0099000 0.3410000000E-03
2 60.24196000 -0.1953800000E-01
3 13.73217000 0.5137700000E-01
4 3.904505000 -1.320052000
5 1.282709000 1.740413000
6 0.4655440000 -0.6684020000
7 0.1811200000 -0.4990350000
8 0.7279100000E-01 0.5429700000
P 6
1 9.880000000 0.3085000000E-02
2 3.950000000 0.2969000000E-02
3 1.580000000 0.8387600000E-01
4 0.6300000000 0.3251330000
5 0.2500000000 0.1896030000
6 0.1000000000 0.1770800000E-01
P 6
1 9.880000000 -0.1735100000E-01
2 3.950000000 0.2125300000E-01
3 1.580000000 -0.5528160000
4 0.6300000000 -0.1528990000
5 0.2500000000 0.5248460000
6 0.1000000000 0.1411100000E-01
P 6
1 9.880000000 0.3736000000E-02
2 3.950000000 -0.2742180000
3 1.580000000 -0.7744190000
4 0.6300000000 1.369931000
5 0.2500000000 -0.7356830000
6 0.1000000000 -0.2270400000E-01
D 4
1 4.000000000 0.1265000000E-02
2 1.600000000 -0.1599150000
3 0.6400000000 -0.3822080000
4 0.2600000000 -0.1004870000
D 4
1 4.000000000 -0.3379900000E-01
2 1.600000000 -0.6592290000
3 0.6400000000 0.2157450000
4 0.2600000000 0.3213840000
F 3
1 2.500000000 -0.4089700000E-01
2 1.000000000 -0.2615790000
3 0.4000000000 -0.1040000000
Basis Set Library Information on: Roos Augmented Double Zeta
Atomic Natural Orbital Basis
----------------------------
Elements Contraction Reference
H: (8s,4p) -> [3s,2p] P. O. Widmark, P. A. Malmqvist, B. Roos,
He: (9s,4p) -> [3s,2p] Theoret. Chim. Acta, 77, 291 (1990).
Li - Ne: (14s,9p,4d) -> [4s,3p,2d]
Na - Ar: (17s,12p,5d)-> [5s,4p,2d] P. O. Widmark, B. J. Persson and B. Roos,
Theoret. Chim. Acta, 79, 419 (1991).
**
The ANO basis sets of Widmark, Malmqvist, Persson and Roos are based on
atomic valence SD-CI's. However, in contrast to the ANO contractions of
Almlof and Taylor, these contractions were based not just on the atomic
ground states, but on the positive and negative ions and electric field
polarized atom as well.
**
Additional low-lying electronic states were included for some atoms. For
example, the singlet D state of oxygen was included in the averaging process.
**
The Gaussian primitive set for first row elemets is based on the van
Duijneveldt (13s,8p) set augmented with a extra shell of diffuse functions.
The second row sets were derived in an analogous fashion from a (16s,11p) set.