| Revision | 313923efbf3281d23f5a8e77264ec71f469d6d0a (tree) |
|---|---|
| Zeit | 2011-09-24 02:01:49 |
| Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
individual values for GTO espansions for STO is added.
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@128 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/base/GTOexpansionSTO.h (diff)| @@ -68,7 +68,7 @@ void GTOexpansionSTO::SetCoefficientsExponents(){ | ||
| 68 | 68 | // 2s |
| 69 | 69 | exponents[STO1G][l][sAzimuthal][0] = 1.012151084*pow(10.0,-1.0); coefficients[STO1G][l][sAzimuthal][0] = 1.0000; |
| 70 | 70 | // 2p |
| 71 | - exponents[STO1G][l][pAzimuthal][0] = 1.759666885*pow(10.0,-1.0); coefficients[STO1G][l][sAzimuthal][0] = 1.0000; | |
| 71 | + exponents[STO1G][l][pAzimuthal][0] = 1.759666885*pow(10.0,-1.0); coefficients[STO1G][l][pAzimuthal][0] = 1.0000; | |
| 72 | 72 | } |
| 73 | 73 | |
| 74 | 74 | //STO-1G, m-shell |
| @@ -76,9 +76,9 @@ void GTOexpansionSTO::SetCoefficientsExponents(){ | ||
| 76 | 76 | // 3s |
| 77 | 77 | exponents[STO1G][m][sAzimuthal][0] = 5.296881757*pow(10.0,-1.0); coefficients[STO1G][m][sAzimuthal][0] = 1.0000; |
| 78 | 78 | // 3p |
| 79 | - exponents[STO1G][m][pAzimuthal][0] = 9.113614253*pow(10.0,-2.0); coefficients[STO1G][m][sAzimuthal][0] = 1.0000; | |
| 79 | + exponents[STO1G][m][pAzimuthal][0] = 9.113614253*pow(10.0,-2.0); coefficients[STO1G][m][pAzimuthal][0] = 1.0000; | |
| 80 | 80 | // 3d |
| 81 | - exponents[STO1G][m][dAzimuthal][0] = 1.302270363*pow(10.0,-1.0); coefficients[STO1G][m][sAzimuthal][0] = 1.0000; | |
| 81 | + exponents[STO1G][m][dAzimuthal][0] = 1.302270363*pow(10.0,-1.0); coefficients[STO1G][m][dAzimuthal][0] = 1.0000; | |
| 82 | 82 | } |
| 83 | 83 | |
| 84 | 84 | //STO-2G, k-shell |
| @@ -87,66 +87,210 @@ void GTOexpansionSTO::SetCoefficientsExponents(){ | ||
| 87 | 87 | exponents[STO2G][k][sAzimuthal][0] = 8.518186635*pow(10.0,-1.0); coefficients[STO2G][k][sAzimuthal][0] = 4.301284983*pow(10,-1.0); |
| 88 | 88 | exponents[STO2G][k][sAzimuthal][1] = 1.516232927*pow(10.0,-1.0); coefficients[STO2G][k][sAzimuthal][1] = 6.789135305*pow(10,-1.0); |
| 89 | 89 | } |
| 90 | -/* | |
| 90 | + | |
| 91 | 91 | //STO-2G, l-shell |
| 92 | 92 | { |
| 93 | 93 | // 2s |
| 94 | 94 | exponents[STO2G][l][sAzimuthal][0] = 1.292278611*pow(10.0,-1.0); coefficients[STO2G][l][sAzimuthal][0] = 7.470867124*pow(10,-1.0); |
| 95 | 95 | exponents[STO2G][l][sAzimuthal][1] = 4.908584205*pow(10.0,-2.0); coefficients[STO2G][l][sAzimuthal][1] = 2.855980556*pow(10,-1.0); |
| 96 | 96 | // 2p |
| 97 | - exponents[STO2G][l][pAzimuthal][0] = *pow(10.0,-.0); coefficients[STO2G][l][pAzimuthal][0] = *pow(10,-.0); | |
| 98 | - exponents[STO2G][l][pAzimuthal][1] = *pow(10.0,-.0); coefficients[STO2G][l][pAzimuthal][1] = *pow(10,-.0); | |
| 97 | + exponents[STO2G][l][pAzimuthal][0] = 4.323908358*pow(10.0,-1.0); coefficients[STO2G][l][pAzimuthal][0] = 4.522627513*pow(10,-1.0); | |
| 98 | + exponents[STO2G][l][pAzimuthal][1] = 1.069439065*pow(10.0,-1.0); coefficients[STO2G][l][pAzimuthal][1] = 6.713122642*pow(10,-1.0); | |
| 99 | 99 | } |
| 100 | 100 | |
| 101 | 101 | //STO-2G, m-shell |
| 102 | 102 | { |
| 103 | 103 | // 3s |
| 104 | - exponents[STO2G][m][sAzimuthal][0] = *pow(10.0,-.0); coefficients[STO2G][m][sAzimuthal][0] = *pow(10,-.0); | |
| 105 | - exponents[STO2G][m][sAzimuthal][1] = *pow(10.0,-.0); coefficients[STO2G][m][sAzimuthal][1] = *pow(10,-.0); | |
| 104 | + exponents[STO2G][m][sAzimuthal][0] = 6.694095822*pow(10.0,-1.0); coefficients[STO2G][m][sAzimuthal][0] =-1.529645716*pow(10,-1.0); | |
| 105 | + exponents[STO2G][m][sAzimuthal][1] = 5.837135094*pow(10.0,-2.0); coefficients[STO2G][m][sAzimuthal][1] = 1.051370110; | |
| 106 | 106 | // 3p |
| 107 | - exponents[STO2G][m][pAzimuthal][0] = *pow(10.0,-.0); coefficients[STO2G][m][pAzimuthal][0] = *pow(10,-.0); | |
| 108 | - exponents[STO2G][m][pAzimuthal][1] = *pow(10.0,-.0); coefficients[STO2G][m][pAzimuthal][1] = *pow(10,-.0); | |
| 107 | + exponents[STO2G][m][pAzimuthal][0] = 1.458620964*pow(10.0,-1.0); coefficients[STO2G][m][pAzimuthal][0] = 5.349653144*pow(10,-1.0); | |
| 108 | + exponents[STO2G][m][pAzimuthal][1] = 5.664210742*pow(10.0,-2.0); coefficients[STO2G][m][pAzimuthal][1] = 5.299607212*pow(10,-1.0); | |
| 109 | 109 | // 3d |
| 110 | - exponents[STO2G][m][dAzimuthal][0] = *pow(10.0,-.0); coefficients[STO2G][m][dAzimuthal][0] = *pow(10,-.0); | |
| 111 | - exponents[STO2G][m][dAzimuthal][1] = *pow(10.0,-.0); coefficients[STO2G][m][dAzimuthal][1] = *pow(10,-.0); | |
| 110 | + exponents[STO2G][m][dAzimuthal][0] = 2.777427345*pow(10.0,-1.0); coefficients[STO2G][m][dAzimuthal][0] = 4.666137923*pow(10,-1.0); | |
| 111 | + exponents[STO2G][m][dAzimuthal][1] = 8.336507714*pow(10.0,-2.0); coefficients[STO2G][m][dAzimuthal][1] = 6.644706516*pow(10,-1.0); | |
| 112 | 112 | } |
| 113 | 113 | |
| 114 | 114 | //STO-3G, k-shell |
| 115 | 115 | { |
| 116 | 116 | // 1s |
| 117 | - exponents[STO3G][k][sAzimuthal][0] = *pow(10.0,-.0); coefficients[STO3G][k][sAzimuthal][0] = *pow(10,-.0); | |
| 118 | - exponents[STO3G][k][sAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][k][sAzimuthal][1] = *pow(10,-.0); | |
| 119 | - exponents[STO3G][k][sAzimuthal][2] = *pow(10.0,-.0); coefficients[STO3G][k][sAzimuthal][2] = *pow(10,-.0); | |
| 117 | + exponents[STO3G][k][sAzimuthal][0] = 2.227660584; coefficients[STO3G][k][sAzimuthal][0] = 1.543289673*pow(10,-1.0); | |
| 118 | + exponents[STO3G][k][sAzimuthal][1] = 4.057711562*pow(10.0,-1.0); coefficients[STO3G][k][sAzimuthal][1] = 5.353281423*pow(10,-1.0); | |
| 119 | + exponents[STO3G][k][sAzimuthal][2] = 1.098175104*pow(10.0,-1.0); coefficients[STO3G][k][sAzimuthal][2] = 4.446345422*pow(10,-1.0); | |
| 120 | 120 | } |
| 121 | 121 | |
| 122 | 122 | //STO-3G, l-shell |
| 123 | 123 | { |
| 124 | 124 | // 2s |
| 125 | - exponents[STO3G][l][sAzimuthal][0] = *pow(10.0,-.0); coefficients[STO3G][l][sAzimuthal][0] = *pow(10,-.0); | |
| 126 | - exponents[STO3G][l][sAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][l][sAzimuthal][1] = *pow(10,-.0); | |
| 127 | - exponents[STO3G][l][sAzimuthal][2] = *pow(10.0,-.0); coefficients[STO3G][l][sAzimuthal][2] = *pow(10,-.0); | |
| 125 | + exponents[STO3G][l][sAzimuthal][0] = 2.581578398; coefficients[STO3G][l][sAzimuthal][0] =-5.994474934*pow(10,-2.0); | |
| 126 | + exponents[STO3G][l][sAzimuthal][1] = 1.567622104*pow(10.0,-1.0); coefficients[STO3G][l][sAzimuthal][1] = 5.960385398*pow(10,-1.0); | |
| 127 | + exponents[STO3G][l][sAzimuthal][2] = 6.018332272*pow(10.0,-2.0); coefficients[STO3G][l][sAzimuthal][2] = 4.581786291*pow(10,-1.0); | |
| 128 | 128 | // 2p |
| 129 | - exponents[STO3G][l][pAzimuthal][0] = *pow(10.0,-.0); coefficients[STO3G][l][pAzimuthal][0] = *pow(10,-.0); | |
| 130 | - exponents[STO3G][l][pAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][l][pAzimuthal][1] = *pow(10,-.0); | |
| 131 | - exponents[STO3G][l][pAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][l][pAzimuthal][1] = *pow(10,-.0); | |
| 129 | + exponents[STO3G][l][pAzimuthal][0] = 9.192379002*pow(10.0,-1.0); coefficients[STO3G][l][pAzimuthal][0] = 1.623948553*pow(10,-1.0); | |
| 130 | + exponents[STO3G][l][pAzimuthal][1] = 2.359194503*pow(10.0,-1.0); coefficients[STO3G][l][pAzimuthal][1] = 5.661708862*pow(10,-1.0); | |
| 131 | + exponents[STO3G][l][pAzimuthal][2] = 8.009805746*pow(10.0,-2.0); coefficients[STO3G][l][pAzimuthal][2] = 4.223071752*pow(10,-1.0); | |
| 132 | 132 | } |
| 133 | 133 | |
| 134 | 134 | //STO-3G, m-shell |
| 135 | 135 | { |
| 136 | 136 | // 3s |
| 137 | - exponents[STO3G][m][sAzimuthal][0] = *pow(10.0,-.0); coefficients[STO3G][m][sAzimuthal][0] = *pow(10,-.0); | |
| 138 | - exponents[STO3G][m][sAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][m][sAzimuthal][1] = *pow(10,-.0); | |
| 139 | - exponents[STO3G][m][sAzimuthal][2] = *pow(10.0,-.0); coefficients[STO3G][m][sAzimuthal][2] = *pow(10,-.0); | |
| 137 | + exponents[STO3G][m][sAzimuthal][0] = 5.641487709*pow(10.0,-1.0); coefficients[STO3G][m][sAzimuthal][0] =-1.782577972*pow(10,-1.0); | |
| 138 | + exponents[STO3G][m][sAzimuthal][1] = 6.924421391*pow(10.0,-2.0); coefficients[STO3G][m][sAzimuthal][1] = 8.612761663*pow(10,-1.0); | |
| 139 | + exponents[STO3G][m][sAzimuthal][2] = 3.269529097*pow(10.0,-2.0); coefficients[STO3G][m][sAzimuthal][2] = 2.261841969*pow(10,-1.0); | |
| 140 | + // 3p | |
| 141 | + exponents[STO3G][m][pAzimuthal][0] = 2.692880368; coefficients[STO3G][m][pAzimuthal][0] =-1.061945788*pow(10,-2.0); | |
| 142 | + exponents[STO3G][m][pAzimuthal][1] = 1.489359592*pow(10.0,-1.0); coefficients[STO3G][m][pAzimuthal][1] = 5.218564264*pow(10,-1.0); | |
| 143 | + exponents[STO3G][m][pAzimuthal][2] = 5.739585040*pow(10.0,-2.0); coefficients[STO3G][m][pAzimuthal][2] = 5.450015143*pow(10,-1.0); | |
| 144 | + // 3d | |
| 145 | + exponents[STO3G][m][dAzimuthal][0] = 5.229112225*pow(10.0,-1.0); coefficients[STO3G][m][dAzimuthal][0] = 1.686596060*pow(10,-1.0); | |
| 146 | + exponents[STO3G][m][dAzimuthal][1] = 1.639595876*pow(10.0,-1.0); coefficients[STO3G][m][dAzimuthal][1] = 5.847984817*pow(10,-1.0); | |
| 147 | + exponents[STO3G][m][dAzimuthal][2] = 6.386630021*pow(10.0,-2.0); coefficients[STO3G][m][dAzimuthal][2] = 4.056779523*pow(10,-1.0); | |
| 148 | + } | |
| 149 | + | |
| 150 | + //STO-4G, k-shell | |
| 151 | + { | |
| 152 | + // 1s | |
| 153 | + exponents[STO4G][k][sAzimuthal][0] = 5.216844534; coefficients[STO4G][k][sAzimuthal][0] = 5.675242080*pow(10,-2.0); | |
| 154 | + exponents[STO4G][k][sAzimuthal][1] = 9.546182760*pow(10.0,-1.0); coefficients[STO4G][k][sAzimuthal][1] = 2.601413550*pow(10,-1.0); | |
| 155 | + exponents[STO4G][k][sAzimuthal][2] = 2.652034102*pow(10.0,-1.0); coefficients[STO4G][k][sAzimuthal][2] = 5.328461143*pow(10,-1.0); | |
| 156 | + exponents[STO4G][k][sAzimuthal][3] = 8.801862774*pow(10.0,-2.0); coefficients[STO4G][k][sAzimuthal][3] = 2.916254405*pow(10,-1.0); | |
| 157 | + } | |
| 158 | + | |
| 159 | + //STO-4G, l-shell | |
| 160 | + { | |
| 161 | + // 2s | |
| 162 | + exponents[STO4G][l][sAzimuthal][0] = 1.161525551*pow(10.0, 1.0); coefficients[STO4G][l][sAzimuthal][0] =-1.198411747*pow(10,-2.0); | |
| 163 | + exponents[STO4G][l][sAzimuthal][1] = 2.000243111; coefficients[STO4G][l][sAzimuthal][1] =-5.472052539*pow(10,-2.0); | |
| 164 | + exponents[STO4G][l][sAzimuthal][2] = 1.607280687*pow(10.0,-1.0); coefficients[STO4G][l][sAzimuthal][2] = 5.805587176*pow(10,-1.0); | |
| 165 | + exponents[STO4G][l][sAzimuthal][3] = 6.125744532*pow(10.0,-2.0); coefficients[STO4G][l][sAzimuthal][3] = 4.770079976*pow(10,-1.0); | |
| 166 | + // 2p | |
| 167 | + exponents[STO4G][l][pAzimuthal][0] = 1.798260992; coefficients[STO4G][l][pAzimuthal][0] = 5.713170255*pow(10,-2.0); | |
| 168 | + exponents[STO4G][l][pAzimuthal][1] = 4.662622228*pow(10.0,-1.0); coefficients[STO4G][l][pAzimuthal][1] = 2.857455515*pow(10,-1.0); | |
| 169 | + exponents[STO4G][l][pAzimuthal][2] = 1.643718620*pow(10.0,-1.0); coefficients[STO4G][l][pAzimuthal][2] = 5.517873105*pow(10,-1.0); | |
| 170 | + exponents[STO4G][l][pAzimuthal][3] = 6.543927065*pow(10.0,-2.0); coefficients[STO4G][l][pAzimuthal][3] = 2.632311924*pow(10,-1.0); | |
| 171 | + } | |
| 172 | + | |
| 173 | + //STO-4G, m-shell | |
| 174 | + { | |
| 175 | + // 3s | |
| 176 | + exponents[STO4G][m][sAzimuthal][0] = 1.513265591; coefficients[STO4G][m][sAzimuthal][0] =-3.295496352*pow(10,-2.0); | |
| 177 | + exponents[STO4G][m][sAzimuthal][1] = 4.262497508*pow(10.0,-1.0); coefficients[STO4G][m][sAzimuthal][1] =-1.724516959*pow(10,-1.0); | |
| 178 | + exponents[STO4G][m][sAzimuthal][2] = 7.643320863*pow(10.0,-2.0); coefficients[STO4G][m][sAzimuthal][2] = 7.518511194*pow(10,-1.0); | |
| 179 | + exponents[STO4G][m][sAzimuthal][3] = 3.760545063*pow(10.0,-2.0); coefficients[STO4G][m][sAzimuthal][3] = 3.589627317*pow(10,-1.0); | |
| 140 | 180 | // 3p |
| 141 | - exponents[STO3G][m][pAzimuthal][0] = *pow(10.0,-.0); coefficients[STO3G][m][pAzimuthal][0] = *pow(10,-.0); | |
| 142 | - exponents[STO3G][m][pAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][m][pAzimuthal][1] = *pow(10,-.0); | |
| 143 | - exponents[STO3G][m][pAzimuthal][2] = *pow(10.0,-.0); coefficients[STO3G][m][pAzimuthal][2] = *pow(10,-.0); | |
| 181 | + exponents[STO4G][m][pAzimuthal][0] = 1.853180239; coefficients[STO4G][m][pAzimuthal][0] =-1.434249391*pow(10,-2.0); | |
| 182 | + exponents[STO4G][m][pAzimuthal][1] = 1.915075719*pow(10.0,-1.0); coefficients[STO4G][m][pAzimuthal][1] = 2.755177589*pow(10,-1.0); | |
| 183 | + exponents[STO4G][m][pAzimuthal][2] = 8.655487938*pow(10.0,-2.0); coefficients[STO4G][m][pAzimuthal][2] = 5.846750879*pow(10,-1.0); | |
| 184 | + exponents[STO4G][m][pAzimuthal][3] = 4.184253862*pow(10.0,-2.0); coefficients[STO4G][m][pAzimuthal][3] = 2.144986514*pow(10,-1.0); | |
| 144 | 185 | // 3d |
| 145 | - exponents[STO3G][m][dAzimuthal][0] = *pow(10.0,-.0); coefficients[STO3G][m][dAzimuthal][0] = *pow(10,-.0); | |
| 146 | - exponents[STO3G][m][dAzimuthal][1] = *pow(10.0,-.0); coefficients[STO3G][m][dAzimuthal][1] = *pow(10,-.0); | |
| 147 | - exponents[STO3G][m][dAzimuthal][2] = *pow(10.0,-.0); coefficients[STO3G][m][dAzimuthal][2] = *pow(10,-.0); | |
| 186 | + exponents[STO4G][m][dAzimuthal][0] = 9.185846715*pow(10.0,-1.0); coefficients[STO4G][m][dAzimuthal][0] = 5.799057705*pow(10,-2.0); | |
| 187 | + exponents[STO4G][m][dAzimuthal][1] = 2.920461109*pow(10.0,-1.0); coefficients[STO4G][m][dAzimuthal][1] = 5.045581349*pow(10,-1.0); | |
| 188 | + exponents[STO4G][m][dAzimuthal][2] = 1.187568890*pow(10.0,-1.0); coefficients[STO4G][m][dAzimuthal][2] = 5.601358038*pow(10,-1.0); | |
| 189 | + exponents[STO4G][m][dAzimuthal][3] = 5.286755896*pow(10.0,-2.0); coefficients[STO4G][m][dAzimuthal][3] = 2.432423313*pow(10,-1.0); | |
| 148 | 190 | } |
| 149 | -*/ | |
| 191 | + | |
| 192 | + //STO-5G, k-shell | |
| 193 | + { | |
| 194 | + // 1s | |
| 195 | + exponents[STO5G][k][sAzimuthal][0] = 1.130563696*pow(10.0, 1.0); coefficients[STO5G][k][sAzimuthal][0] = 2.214055312*pow(10,-2.0); | |
| 196 | + exponents[STO5G][k][sAzimuthal][1] = 2.071728178; coefficients[STO5G][k][sAzimuthal][1] = 1.135411520*pow(10,-1.0); | |
| 197 | + exponents[STO5G][k][sAzimuthal][2] = 5.786484833*pow(10.0,-1.0); coefficients[STO5G][k][sAzimuthal][2] = 3.318161484*pow(10,-1.0); | |
| 198 | + exponents[STO5G][k][sAzimuthal][3] = 1.975724573*pow(10.0,-1.0); coefficients[STO5G][k][sAzimuthal][3] = 4.825700713*pow(10,-1.0); | |
| 199 | + exponents[STO5G][k][sAzimuthal][4] = 7.445271746*pow(10.0,-2.0); coefficients[STO5G][k][sAzimuthal][4] = 1.935721966*pow(10,-1.0); | |
| 200 | + } | |
| 201 | + | |
| 202 | + //STO-5G, l-shell | |
| 203 | + { | |
| 204 | + // 2s | |
| 205 | + exponents[STO5G][l][sAzimuthal][0] = 8.984956862; coefficients[STO5G][l][sAzimuthal][0] =-1.596349096*pow(10,-2.0); | |
| 206 | + exponents[STO5G][l][sAzimuthal][1] = 1.673710636; coefficients[STO5G][l][sAzimuthal][1] =-5.685884883*pow(10,-2.0); | |
| 207 | + exponents[STO5G][l][sAzimuthal][2] = 1.944726668*pow(10.0,-1.0); coefficients[STO5G][l][sAzimuthal][2] = 3.698265599*pow(10,-1.0); | |
| 208 | + exponents[STO5G][l][sAzimuthal][3] = 8.806345634*pow(10.0,-2.0); coefficients[STO5G][l][sAzimuthal][3] = 5.480512593*pow(10,-1.0); | |
| 209 | + exponents[STO5G][l][sAzimuthal][4] = 4.249068522*pow(10.0,-2.0); coefficients[STO5G][l][sAzimuthal][4] = 1.472634893*pow(10,-1.0); | |
| 210 | + // 2p | |
| 211 | + exponents[STO5G][l][pAzimuthal][0] = 3.320386533; coefficients[STO5G][l][pAzimuthal][0] = 2.079051117*pow(10,-2.0); | |
| 212 | + exponents[STO5G][l][pAzimuthal][1] = 8.643257633*pow(10.0,-1.0); coefficients[STO5G][l][pAzimuthal][1] = 1.235472099*pow(10,-1.0); | |
| 213 | + exponents[STO5G][l][pAzimuthal][2] = 3.079819284*pow(10.0,-1.0); coefficients[STO5G][l][pAzimuthal][2] = 3.667738986*pow(10,-1.0); | |
| 214 | + exponents[STO5G][l][pAzimuthal][3] = 1.273309895*pow(10.0,-1.0); coefficients[STO5G][l][pAzimuthal][3] = 4.834930290*pow(10,-1.0); | |
| 215 | + exponents[STO5G][l][pAzimuthal][4] = 5.606243164*pow(10.0,-2.0); coefficients[STO5G][l][pAzimuthal][4] = 1.653444074*pow(10,-1.0); | |
| 216 | + } | |
| 217 | + | |
| 218 | + //STO-5G, m-shell | |
| 219 | + { | |
| 220 | + // 3s | |
| 221 | + exponents[STO5G][m][sAzimuthal][0] = 4.275877914; coefficients[STO5G][m][sAzimuthal][0] =-3.920358850*pow(10,-3.0); | |
| 222 | + exponents[STO5G][m][sAzimuthal][1] = 1.132409433; coefficients[STO5G][m][sAzimuthal][1] =-4.168430506*pow(10,-2.0); | |
| 223 | + exponents[STO5G][m][sAzimuthal][2] = 4.016256968*pow(10.0,-1.0); coefficients[STO5G][m][sAzimuthal][2] =-1.637440990*pow(10,-1.0); | |
| 224 | + exponents[STO5G][m][sAzimuthal][3] = 7.732370620*pow(10.0,-2.0); coefficients[STO5G][m][sAzimuthal][3] = 7.419373723*pow(10,-1.0); | |
| 225 | + exponents[STO5G][m][sAzimuthal][4] = 3.800708627*pow(10.0,-2.0); coefficients[STO5G][m][sAzimuthal][4] = 3.724364929*pow(10,-1.0); | |
| 226 | + // 3p | |
| 227 | + exponents[STO5G][m][pAzimuthal][0] = 6.466803859; coefficients[STO5G][m][pAzimuthal][0] =-2.329023747*pow(10,-3.0); | |
| 228 | + exponents[STO5G][m][pAzimuthal][1] = 1.555914802; coefficients[STO5G][m][pAzimuthal][1] =-1.357395221*pow(10,-2.0); | |
| 229 | + exponents[STO5G][m][pAzimuthal][2] = 1.955925255*pow(10.0,-1.0); coefficients[STO5G][m][pAzimuthal][2] = 2.632185383*pow(10,-1.0); | |
| 230 | + exponents[STO5G][m][pAzimuthal][3] = 8.809647701*pow(10.0,-2.0); coefficients[STO5G][m][pAzimuthal][3] = 5.880427024*pow(10,-1.0); | |
| 231 | + exponents[STO5G][m][pAzimuthal][4] = 4.234835707*pow(10.0,-2.0); coefficients[STO5G][m][pAzimuthal][4] = 2.242794445*pow(10,-1.0); | |
| 232 | + // 3d | |
| 233 | + exponents[STO5G][m][dAzimuthal][0] = 1.539033958; coefficients[STO5G][m][dAzimuthal][0] = 2.020869128*pow(10,-2.0); | |
| 234 | + exponents[STO5G][m][dAzimuthal][1] = 4.922090297*pow(10.0,-1.0); coefficients[STO5G][m][dAzimuthal][1] = 1.321157923*pow(10,-1.0); | |
| 235 | + exponents[STO5G][m][dAzimuthal][2] = 2.029756928*pow(10.0,-1.0); coefficients[STO5G][m][dAzimuthal][2] = 3.911240346*pow(10,-1.0); | |
| 236 | + exponents[STO5G][m][dAzimuthal][3] = 9.424112917*pow(10.0,-2.0); coefficients[STO5G][m][dAzimuthal][3] = 4.779609701*pow(10,-1.0); | |
| 237 | + exponents[STO5G][m][dAzimuthal][4] = 4.569058269*pow(10.0,-2.0); coefficients[STO5G][m][dAzimuthal][4] = 1.463662294*pow(10,-1.0); | |
| 238 | + } | |
| 239 | + | |
| 240 | + //STO-6G, k-shell | |
| 241 | + { | |
| 242 | + // 1s | |
| 243 | + exponents[STO6G][k][sAzimuthal][0] = 2.310303149*pow(10.0, 1.0); coefficients[STO6G][k][sAzimuthal][0] = 9.163596280*pow(10,-3.0); | |
| 244 | + exponents[STO6G][k][sAzimuthal][1] = 4.235915534; coefficients[STO6G][k][sAzimuthal][1] = 4.936149294*pow(10,-2.0); | |
| 245 | + exponents[STO6G][k][sAzimuthal][2] = 1.185056519; coefficients[STO6G][k][sAzimuthal][2] = 1.685383049*pow(10,-1.0); | |
| 246 | + exponents[STO6G][k][sAzimuthal][3] = 4.070988982*pow(10.0,-1.0); coefficients[STO6G][k][sAzimuthal][3] = 3.705627997*pow(10,-1.0); | |
| 247 | + exponents[STO6G][k][sAzimuthal][4] = 1.580884151*pow(10.0,-1.0); coefficients[STO6G][k][sAzimuthal][4] = 4.164915298*pow(10,-1.0); | |
| 248 | + exponents[STO6G][k][sAzimuthal][5] = 6.510953954*pow(10.0,-2.0); coefficients[STO6G][k][sAzimuthal][5] = 1.303340841*pow(10,-1.0); | |
| 249 | + } | |
| 250 | + | |
| 251 | + //STO-6G, l-shell | |
| 252 | + { | |
| 253 | + // 2s | |
| 254 | + exponents[STO6G][l][sAzimuthal][0] = 2.768496241*pow(10.0, 1.0); coefficients[STO6G][l][sAzimuthal][0] =-4.151277819*pow(10,-3.0); | |
| 255 | + exponents[STO6G][l][sAzimuthal][1] = 5.077140627; coefficients[STO6G][l][sAzimuthal][1] =-2.067024148*pow(10,-2.0); | |
| 256 | + exponents[STO6G][l][sAzimuthal][2] = 1.426786050; coefficients[STO6G][l][sAzimuthal][2] =-5.150303337*pow(10,-2.0); | |
| 257 | + exponents[STO6G][l][sAzimuthal][3] = 2.040335729*pow(10.0,-1.0); coefficients[STO6G][l][sAzimuthal][3] = 3.346271174*pow(10,-1.0); | |
| 258 | + exponents[STO6G][l][sAzimuthal][4] = 9.260298399*pow(10.0,-2.0); coefficients[STO6G][l][sAzimuthal][4] = 5.621061301*pow(10,-1.0); | |
| 259 | + exponents[STO6G][l][sAzimuthal][5] = 4.416183978*pow(10.0,-2.0); coefficients[STO6G][l][sAzimuthal][5] = 1.712994697*pow(10,-1.0); | |
| 260 | + // 2p | |
| 261 | + exponents[STO6G][l][pAzimuthal][0] = 5.868285913; coefficients[STO6G][l][pAzimuthal][0] = 7.924233646*pow(10,-3.0); | |
| 262 | + exponents[STO6G][l][pAzimuthal][1] = 1.530329631; coefficients[STO6G][l][pAzimuthal][1] = 5.144104825*pow(10,-2.0); | |
| 263 | + exponents[STO6G][l][pAzimuthal][2] = 5.475665231*pow(10.0,-1.0); coefficients[STO6G][l][pAzimuthal][2] = 1.898400060*pow(10,-1.0); | |
| 264 | + exponents[STO6G][l][pAzimuthal][3] = 2.288932733*pow(10.0,-1.0); coefficients[STO6G][l][pAzimuthal][3] = 4.049863191*pow(10,-1.0); | |
| 265 | + exponents[STO6G][l][pAzimuthal][4] = 1.046655969*pow(10.0,-1.0); coefficients[STO6G][l][pAzimuthal][4] = 4.012362861*pow(10,-1.0); | |
| 266 | + exponents[STO6G][l][pAzimuthal][5] = 4.948220127*pow(10.0,-2.0); coefficients[STO6G][l][pAzimuthal][5] = 1.051855189*pow(10,-1.0); | |
| 267 | + } | |
| 268 | + | |
| 269 | + //STO-6G, m-shell | |
| 270 | + { | |
| 271 | + // 3s | |
| 272 | + exponents[STO6G][m][sAzimuthal][0] = 3.273031938; coefficients[STO6G][m][sAzimuthal][0] =-6.775596947*pow(10,-3.0); | |
| 273 | + exponents[STO6G][m][sAzimuthal][1] = 9.200611311*pow(10.0,-1.0); coefficients[STO6G][m][sAzimuthal][1] =-5.639325779*pow(10,-2.0); | |
| 274 | + exponents[STO6G][m][sAzimuthal][2] = 3.593349765*pow(10.0,-1.0); coefficients[STO6G][m][sAzimuthal][2] =-1.587656086*pow(10,-1.0); | |
| 275 | + exponents[STO6G][m][sAzimuthal][3] = 6.636686991*pow(10.0,-2.0); coefficients[STO6G][m][sAzimuthal][3] = 5.534527651*pow(10,-1.0); | |
| 276 | + exponents[STO6G][m][sAzimuthal][4] = 4.797373812*pow(10.0,-2.0); coefficients[STO6G][m][sAzimuthal][4] = 5.015351020*pow(10,-1.0); | |
| 277 | + exponents[STO6G][m][sAzimuthal][5] = 2.724741144*pow(10.0,-2.0); coefficients[STO6G][m][sAzimuthal][5] = 7.223633674*pow(10,-2.0); | |
| 278 | + // 3p | |
| 279 | + exponents[STO6G][m][pAzimuthal][0] = 5.077973607; coefficients[STO6G][m][pAzimuthal][0] =-3.329929840*pow(10,-3.0); | |
| 280 | + exponents[STO6G][m][pAzimuthal][1] = 1.340786940; coefficients[STO6G][m][pAzimuthal][1] =-1.419488340*pow(10,-2.0); | |
| 281 | + exponents[STO6G][m][pAzimuthal][2] = 2.248434849*pow(10.0,-1.0); coefficients[STO6G][m][pAzimuthal][2] = 1.639395770*pow(10,-1.0); | |
| 282 | + exponents[STO6G][m][pAzimuthal][3] = 1.131741848*pow(10.0,-1.0); coefficients[STO6G][m][pAzimuthal][3] = 4.485358256*pow(10,-1.0); | |
| 283 | + exponents[STO6G][m][pAzimuthal][4] = 6.076408893*pow(10.0,-2.0); coefficients[STO6G][m][pAzimuthal][4] = 3.908813050*pow(10,-1.0); | |
| 284 | + exponents[STO6G][m][pAzimuthal][5] = 3.315424265*pow(10.0,-2.0); coefficients[STO6G][m][pAzimuthal][5] = 7.411456232*pow(10,-2.0); | |
| 285 | + // 3d | |
| 286 | + exponents[STO6G][m][dAzimuthal][0] = 2.488296923; coefficients[STO6G][m][dAzimuthal][0] = 7.283828112*pow(10,-3.0); | |
| 287 | + exponents[STO6G][m][dAzimuthal][1] = 7.981487853*pow(10.0,-1.0); coefficients[STO6G][m][dAzimuthal][1] = 5.386799363*pow(10,-2.0); | |
| 288 | + exponents[STO6G][m][dAzimuthal][2] = 3.311327490*pow(10.0,-1.0); coefficients[STO6G][m][dAzimuthal][2] = 2.072139149*pow(10,-1.0); | |
| 289 | + exponents[STO6G][m][dAzimuthal][3] = 1.559114463*pow(10.0,-1.0); coefficients[STO6G][m][dAzimuthal][3] = 4.266269092*pow(10,-1.0); | |
| 290 | + exponents[STO6G][m][dAzimuthal][4] = 7.817734732*pow(10.0,-2.0); coefficients[STO6G][m][dAzimuthal][4] = 3.843100204*pow(10,-1.0); | |
| 291 | + exponents[STO6G][m][dAzimuthal][5] = 4.058484363*pow(10.0,-2.0); coefficients[STO6G][m][dAzimuthal][5] = 8.902827546*pow(10,-2.0); | |
| 292 | + } | |
| 293 | + | |
| 150 | 294 | } |
| 151 | 295 | |
| 152 | 296 | } |
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