/usr/share/mpqc/basis/dzp_P_diffuse_LdunningR.kv is in libsc-data 2.3.1-16.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 | %BASIS "DZP + Diffuse (Dunning)" CARTESIAN
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).
%T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
% VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
%
%
% BASIS SET: (4s) -> [2s]
hydrogen: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1s)
(type: [am = s]
{exp coef:0} = {
0.04827300 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
boron: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1p)
(type: [am = p]
{exp coef:0} = {
0.01900000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
carbon: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1p)
(type: [am = p]
{exp coef:0} = {
0.03400000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
nitrogen: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1p)
(type: [am = p]
{exp coef:0} = {
0.04800000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
oxygen: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1p)
(type: [am = p]
{exp coef:0} = {
0.05900000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
fluorine: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1p)
(type: [am = p]
{exp coef:0} = {
0.07400000 1.00000000
})
]
%
% BASIS SET: (9s,5p) -> [4s,2p]
neon: "DZP + Diffuse (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
})
% AUGMENTING FUNCTIONS: Diffuse (1p)
(type: [am = p]
{exp coef:0} = {
0.08900000 1.00000000
})
]
)
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