/usr/share/mpqc/basis/dzp_LdunningR.kv is in libsc-data 2.3.1-16build1.
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basis:(
%T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
% T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
% H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
% THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
% Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
%
%
% BASIS SET: (4s) -> [2s]
hydrogen: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
19.240600000 0.03282800
2.899200000 0.23120800
0.653400000 0.81723800
})
(type: [am = s]
{exp coef:0} = {
0.177600000 1.00000000
})
% AUGMENTING FUNCTIONS: (1p)
(type: [am = p]
{exp coef:0} = {
1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,4p) -> [4s,2p]
lithium: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
921.300000000 0.00136700
138.700000000 0.01042500
31.940000000 0.04985900
9.353000000 0.16070100
3.158000000 0.34460400
1.157000000 0.42519700
})
(type: [am = s]
{exp coef:0} = {
0.444600000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.076660000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.028640000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
1.488000000 0.03877000
0.266700000 0.23625700
0.072010000 0.83044800
})
(type: [am = p]
{exp coef:0} = {
0.023700000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.20000000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
boron: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
2788.410000000 0.00212200
419.039000000 0.01617100
96.468300000 0.07835600
28.069400000 0.26325000
9.376000000 0.59672900
1.305700000 0.23039700
})
(type: [am = s]
{exp coef:0} = {
3.406200000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.324500000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.102200000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
11.341300000 0.01798700
2.436000000 0.11033900
0.683600000 0.38311100
0.213400000 0.64786000
})
(type: [am = p]
{exp coef:0} = {
0.070100000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.70000000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
carbon: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
4232.610000000 0.00202900
634.882000000 0.01553500
146.097000000 0.07541100
42.497400000 0.25712100
14.189200000 0.59655500
1.966600000 0.24251700
})
(type: [am = s]
{exp coef:0} = {
5.147700000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.496200000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.153300000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
18.155700000 0.01853400
3.986400000 0.11544200
1.142900000 0.38620600
0.359400000 0.64008900
})
(type: [am = p]
{exp coef:0} = {
0.114600000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.75000000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
nitrogen: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
5909.440000000 0.00200400
887.451000000 0.01531000
204.749000000 0.07429300
59.837600000 0.25336400
19.998100000 0.60057600
2.686000000 0.24511100
})
(type: [am = s]
{exp coef:0} = {
7.192700000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.700000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.213300000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
26.786000000 0.01825700
5.956400000 0.11640700
1.707400000 0.39011100
0.531400000 0.63722100
})
(type: [am = p]
{exp coef:0} = {
0.165400000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.80000000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
oxygen: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
7816.540000000 0.00203100
1175.820000000 0.01543600
273.188000000 0.07377100
81.169600000 0.24760600
27.183600000 0.61183200
3.413600000 0.24120500
})
(type: [am = s]
{exp coef:0} = {
9.532200000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.939800000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.284600000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
35.183200000 0.01958000
7.904000000 0.12418900
2.305100000 0.39472700
0.717100000 0.62737500
})
(type: [am = p]
{exp coef:0} = {
0.213700000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.85000000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
fluorine: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
9994.790000000 0.00201700
1506.030000000 0.01529500
350.269000000 0.07311000
104.053000000 0.24642000
34.843200000 0.61259300
4.368800000 0.24248900
})
(type: [am = s]
{exp coef:0} = {
12.216400000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.207800000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.363400000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
44.355500000 0.02086800
10.082000000 0.13009200
2.995900000 0.39621900
0.938300000 0.62036800
})
(type: [am = p]
{exp coef:0} = {
0.273300000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.90000000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
neon: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
12100.000000000 0.00120000
1821.000000000 0.00909200
432.800000000 0.04130500
132.500000000 0.13786700
43.770000000 0.36243300
14.910000000 0.47224700
5.127000000 0.13003500
})
(type: [am = s]
{exp coef:0} = {
14.910000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.491000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.446800000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
56.450000000 0.02087500
12.920000000 0.13003200
3.865000000 0.39567900
1.203000000 0.62145000
})
(type: [am = p]
{exp coef:0} = {
0.344400000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.95000000 1.00000000
})
]
%
% BASIS SET: (11s,7p) -> [6s,4p]
aluminum: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
23490.000000000 0.00250900
3548.000000000 0.01898600
823.500000000 0.09291400
237.700000000 0.33593500
78.600000000 0.64739100
})
(type: [am = s]
{exp coef:0} = {
78.600000000 0.11193700
29.050000000 0.65597600
11.620000000 0.28334900
})
(type: [am = s]
{exp coef:0} = {
3.465000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.233000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.201800000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.078050000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
141.500000000 0.01788200
33.220000000 0.12037500
10.390000000 0.41158000
3.593000000 0.59535300
})
(type: [am = p]
{exp coef:0} = {
3.593000000 0.21175800
1.242000000 0.83779500
})
(type: [am = p]
{exp coef:0} = {
0.304000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.076290000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.32500000 1.00000000
})
]
%
% BASIS SET: (11s,7p) -> [6s,4p]
silicon: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
26740.000000000 0.00258300
4076.000000000 0.01923700
953.300000000 0.09384300
274.600000000 0.34123500
90.680000000 0.64167500
})
(type: [am = s]
{exp coef:0} = {
90.680000000 0.12143900
33.530000000 0.65314300
13.460000000 0.27762400
})
(type: [am = s]
{exp coef:0} = {
4.051000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.484000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.270400000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.099320000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
163.700000000 0.01149800
38.350000000 0.07772600
12.020000000 0.26359500
4.185000000 0.75826900
})
(type: [am = p]
{exp coef:0} = {
4.185000000 -1.17304500
1.483000000 1.43833500
})
(type: [am = p]
{exp coef:0} = {
0.335000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.096990000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.55000000 1.00000000
})
]
%
% BASIS SET: (11s,7p) -> [6s,4p]
phosphorus: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
30630.000000000 0.00261900
4684.000000000 0.01947900
1094.000000000 0.09520700
315.300000000 0.34574200
104.100000000 0.63628800
})
(type: [am = s]
{exp coef:0} = {
104.100000000 0.13070600
38.420000000 0.65027400
15.450000000 0.27230800
})
(type: [am = s]
{exp coef:0} = {
4.656000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
1.759000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.340900000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.123800000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
187.700000000 0.01315800
43.630000000 0.09049400
13.600000000 0.30505400
4.766000000 0.71357900
})
(type: [am = p]
{exp coef:0} = {
4.766000000 -0.79257300
1.743000000 1.42998700
})
(type: [am = p]
{exp coef:0} = {
0.419200000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.124500000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.60000000 1.00000000
})
]
%
% BASIS SET: (11s,7p) -> [6s,4p]
sulfur: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
35710.000000000 0.00256500
5397.000000000 0.01940500
1250.000000000 0.09559500
359.900000000 0.34579300
119.200000000 0.63579400
})
(type: [am = s]
{exp coef:0} = {
119.200000000 0.13009600
43.980000000 0.65130100
17.630000000 0.27195500
})
(type: [am = s]
{exp coef:0} = {
5.420000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
2.074000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.424600000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.151900000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
212.900000000 0.01409100
49.600000000 0.09668500
15.520000000 0.32387400
5.476000000 0.69175600
})
(type: [am = p]
{exp coef:0} = {
5.476000000 -0.62673700
2.044000000 1.37705100
})
(type: [am = p]
{exp coef:0} = {
0.521800000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.150600000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.70000000 1.00000000
})
]
%
% BASIS SET: (11s,7p) -> [6s,4p]
chlorine: "DZP (Dunning)": [
(type: [am = s]
{exp coef:0} = {
40850.000000000 0.00253200
6179.000000000 0.01920700
1425.000000000 0.09525700
409.200000000 0.34558900
135.500000000 0.63640100
})
(type: [am = s]
{exp coef:0} = {
135.500000000 0.12095600
50.130000000 0.64851100
20.210000000 0.27548700
})
(type: [am = s]
{exp coef:0} = {
6.283000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
2.460000000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.527100000 1.00000000
})
(type: [am = s]
{exp coef:0} = {
0.188400000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
240.800000000 0.01459500
56.560000000 0.09904700
17.850000000 0.33046200
6.350000000 0.68287400
})
(type: [am = p]
{exp coef:0} = {
6.350000000 -0.56178500
2.403000000 1.35190100
})
(type: [am = p]
{exp coef:0} = {
0.641000000 1.00000000
})
(type: [am = p]
{exp coef:0} = {
0.183800000 1.00000000
})
% AUGMENTING FUNCTIONS: (1d)
(type: [am = d]
{exp coef:0} = {
0.75000000 1.00000000
})
]
)
|