/usr/share/mpqc/basis/6-311gL2df_2pdR.kv is in libsc-data 2.3.1-18build1.
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basis:(
%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).
%I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
% 103, 1878 (1995)
%Elements References
%-------- ----------
%H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
%
%
% BASIS SET: (5s) -> [3s]
hydrogen: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
33.865000000 0.02549380
5.094790000 0.19037300
1.158790000 0.85216100
})
(type: [am = s]
{exp coef:0} = {
0.325840000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.102741000 1.00000000
})
% AUGMENTING FUNCTIONS: (2p,1d)
(type: [am = p]
{exp coef:0} = {
1.50000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.37500000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.00000000 1.00000000
})
]
%
% BASIS SET: (5s) -> [3s]
helium: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
98.124300000 0.02874520
14.768900000 0.20806100
3.318830000 0.83763500
})
(type: [am = s]
{exp coef:0} = {
0.874047000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.244564000 1.00000000
})
% AUGMENTING FUNCTIONS: (2p,1d)
(type: [am = p]
{exp coef:0} = {
1.50000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.37500000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
lithium: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
900.460000000 0.00228704
134.433000000 0.01763500
30.436500000 0.08734340
8.626390000 0.28097700
2.483320000 0.65874100
0.303179000 0.11871200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.868900000 0.09332930 0.03276610
0.856924000 0.94304500 0.15979200
0.243227000 -0.00279827 0.88566700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.063507000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.024368300 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.40000000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.10000000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
0.15000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
beryllium: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
1682.800000000 0.00228574
251.715000000 0.01759380
57.411600000 0.08633150
16.517100000 0.28183500
4.853640000 0.64059400
0.626863000 0.14446700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.309380000 0.10862100 0.03613440
1.740750000 0.92730100 0.21695800
0.485816000 -0.00297169 0.84183900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.163613000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.056728500 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.51000000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.12750000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
0.26000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
boron: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
2858.890000000 0.00215375
428.140000000 0.01658230
97.528200000 0.08218700
27.969300000 0.27661800
8.215770000 0.62931600
1.112780000 0.17377000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
13.241500000 0.11744300 0.04181000
3.001660000 0.91800200 0.23657500
0.912856000 -0.00265105 0.81621400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.315454000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.098856300 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.80200000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.20050000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
0.50000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
carbon: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
4563.240000000 0.00196665
682.024000000 0.01523060
154.973000000 0.07612690
44.455300000 0.26080100
13.029000000 0.61646200
1.827730000 0.22100600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
20.964200000 0.11466000 0.04024870
4.803310000 0.91999900 0.23759400
1.459330000 -0.00303068 0.81585400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.483456000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.145585000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.25200000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.31300000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
0.80000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
nitrogen: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
6293.480000000 0.00196979
949.044000000 0.01496130
218.776000000 0.07350060
63.691600000 0.24893700
18.828200000 0.60246000
2.720230000 0.25620200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
30.633100000 0.11190600 0.03831190
7.026140000 0.92166600 0.23740300
2.112050000 -0.00256919 0.81759200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.684009000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.200878000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.82600000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.45650000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.00000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
oxygen: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
8588.500000000 0.00189515
1297.230000000 0.01438590
299.296000000 0.07073200
87.377100000 0.24000100
25.678900000 0.59479700
3.740040000 0.28080200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
42.117500000 0.11388900 0.03651140
9.628370000 0.92081100 0.23715300
2.853320000 -0.00327447 0.81970200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.905661000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.255611000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.58400000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.64600000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.40000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
fluorine: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
11427.100000000 0.00180093
1722.350000000 0.01374190
395.746000000 0.06813340
115.139000000 0.23332500
33.602600000 0.58908600
4.919010000 0.29950500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
55.444100000 0.11453600 0.03546090
12.632300000 0.92051200 0.23745100
3.717560000 -0.00337804 0.82045800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.165450000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.321892000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
2.39600000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.87500000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.85000000 1.00000000
})
]
%
% BASIS SET: (11s,5p) -> [4s,3p]
neon: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
13995.700000000 0.00183276
2117.100000000 0.01388270
490.425000000 0.06806870
143.833000000 0.23132800
41.926500000 0.58589000
6.156840000 0.30588300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
69.121100000 0.11914900 0.03565740
15.835000000 0.91737500 0.23947700
4.673260000 -0.00405839 0.81846100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.457560000 1.00000000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.397057000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (2d,1f)
(type: [(am = d puream = 1)]
{exp coef:0} = {
4.60800000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
1.15200000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
2.50000000 1.00000000
})
]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
potassium: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
182594.000000000 0.00022775
27369.000000000 0.00176640
6229.170000000 0.00919497
1764.580000000 0.03745510
577.051000000 0.12204500
210.249000000 0.29899000
})
(type: [am = s]
{exp coef:0} = {
82.617800000 0.40514700
33.233200000 0.29253200
})
(type: [am = s]
{exp coef:0} = {
8.106490000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.334030000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.845544000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.328216000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.036403500 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.017646300 1.00000000
})
(type: [am = p]
{exp coef:0} = {
891.054000000 0.00218429
211.016000000 0.01758910
67.671400000 0.08177750
})
(type: [am = p]
{exp coef:0} = {
25.271500000 0.24565600
10.139000000 0.43398400
4.201860000 0.36237700
})
(type: [am = p]
{exp coef:0} = {
1.625070000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.643770000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.246130000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.045440000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.016160000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
13.370000000 0.03160160
3.421000000 0.15687900
1.063000000 0.39058200
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.45800000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.11450000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.11000000 1.00000000
})
]
%
% BASIS SET: (14s,11p,3d) -> [8s,7p,1d]
calcium: "6-311G(2df,2pd)": [
(type: [am = s]
{exp coef:0} = {
202699.000000000 0.00022296
30382.500000000 0.00172932
6915.080000000 0.00900226
1959.020000000 0.03666990
640.936000000 0.11941000
233.977000000 0.29182500
})
(type: [am = s]
{exp coef:0} = {
92.289200000 0.40441500
37.254500000 0.29631300
})
(type: [am = s]
{exp coef:0} = {
9.131980000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
3.817790000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.049350000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.428660000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.062822600 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.026016200 1.00000000
})
(type: [am = p]
{exp coef:0} = {
1019.760000000 0.00205986
241.596000000 0.01665010
77.637000000 0.07776460
})
(type: [am = p]
{exp coef:0} = {
29.115400000 0.24180600
11.762600000 0.43257800
4.922890000 0.36732500
})
(type: [am = p]
{exp coef:0} = {
1.906450000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.736900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.276420000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.060270000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.017910000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
15.080000000 0.03689470
3.926000000 0.17782000
1.233000000 0.42551300
})
% AUGMENTING FUNCTIONS: (1d)
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.52000000 1.00000000
})
(type: [(am = d puream = 1)]
{exp coef:0} = {
0.13000000 1.00000000
})
(type: [(am = f puream = 1)]
{exp coef:0} = {
1.33000000 1.00000000
})
]
)
|