| Revision | b3831ae5316d6ebdc2608d3d4f1848136545c7aa (tree) |
|---|---|
| Time | 2013-12-19 10:16:38 |
| Author | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
pow in constants is refactored. #31850
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1577 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/base/GTOExpansionSTO.cpp (diff) src/base/Parameters.cpp (diff)| @@ -111,235 +111,235 @@ void GTOExpansionSTO::SetCoefficientsExponents(){ | ||
| 111 | 111 | //STO-1G, k-shell |
| 112 | 112 | { |
| 113 | 113 | // 1s |
| 114 | - exponents[STO1G][k][sAzimuthal][0] = 2.709498091*pow(10.0,-1.0); coefficients[STO1G][k][sAzimuthal][0] = 1.0000; | |
| 114 | + exponents[STO1G][k][sAzimuthal][0] = 2.709498091e-1; coefficients[STO1G][k][sAzimuthal][0] = 1.0000; | |
| 115 | 115 | } |
| 116 | 116 | |
| 117 | 117 | //STO-1G, l-shell |
| 118 | 118 | { |
| 119 | 119 | // 2s |
| 120 | - exponents[STO1G][l][sAzimuthal][0] = 1.012151084*pow(10.0,-1.0); coefficients[STO1G][l][sAzimuthal][0] = 1.0000; | |
| 120 | + exponents[STO1G][l][sAzimuthal][0] = 1.012151084e-1; coefficients[STO1G][l][sAzimuthal][0] = 1.0000; | |
| 121 | 121 | // 2p |
| 122 | - exponents[STO1G][l][pAzimuthal][0] = 1.759666885*pow(10.0,-1.0); coefficients[STO1G][l][pAzimuthal][0] = 1.0000; | |
| 122 | + exponents[STO1G][l][pAzimuthal][0] = 1.759666885e-1; coefficients[STO1G][l][pAzimuthal][0] = 1.0000; | |
| 123 | 123 | } |
| 124 | 124 | |
| 125 | 125 | //STO-1G, m-shell |
| 126 | 126 | { |
| 127 | 127 | // 3s |
| 128 | - exponents[STO1G][m][sAzimuthal][0] = 5.296881757*pow(10.0,-2.0); coefficients[STO1G][m][sAzimuthal][0] = 1.0000; | |
| 128 | + exponents[STO1G][m][sAzimuthal][0] = 5.296881757e-2; coefficients[STO1G][m][sAzimuthal][0] = 1.0000; | |
| 129 | 129 | // 3p |
| 130 | - exponents[STO1G][m][pAzimuthal][0] = 9.113614253*pow(10.0,-2.0); coefficients[STO1G][m][pAzimuthal][0] = 1.0000; | |
| 130 | + exponents[STO1G][m][pAzimuthal][0] = 9.113614253e-2; coefficients[STO1G][m][pAzimuthal][0] = 1.0000; | |
| 131 | 131 | // 3d |
| 132 | - exponents[STO1G][m][dAzimuthal][0] = 1.302270363*pow(10.0,-1.0); coefficients[STO1G][m][dAzimuthal][0] = 1.0000; | |
| 132 | + exponents[STO1G][m][dAzimuthal][0] = 1.302270363e-1; coefficients[STO1G][m][dAzimuthal][0] = 1.0000; | |
| 133 | 133 | } |
| 134 | 134 | |
| 135 | 135 | //STO-2G, k-shell |
| 136 | 136 | { |
| 137 | 137 | // 1s |
| 138 | - exponents[STO2G][k][sAzimuthal][0] = 8.518186635*pow(10.0,-1.0); coefficients[STO2G][k][sAzimuthal][0] = 4.301284983*pow(10,-1.0); | |
| 139 | - exponents[STO2G][k][sAzimuthal][1] = 1.516232927*pow(10.0,-1.0); coefficients[STO2G][k][sAzimuthal][1] = 6.789135305*pow(10,-1.0); | |
| 138 | + exponents[STO2G][k][sAzimuthal][0] = 8.518186635e-1; coefficients[STO2G][k][sAzimuthal][0] = 4.301284983e-1; | |
| 139 | + exponents[STO2G][k][sAzimuthal][1] = 1.516232927e-1; coefficients[STO2G][k][sAzimuthal][1] = 6.789135305e-1; | |
| 140 | 140 | } |
| 141 | 141 | |
| 142 | 142 | //STO-2G, l-shell |
| 143 | 143 | { |
| 144 | 144 | // 2s |
| 145 | - exponents[STO2G][l][sAzimuthal][0] = 1.292278611*pow(10.0,-1.0); coefficients[STO2G][l][sAzimuthal][0] = 7.470867124*pow(10,-1.0); | |
| 146 | - exponents[STO2G][l][sAzimuthal][1] = 4.908584205*pow(10.0,-2.0); coefficients[STO2G][l][sAzimuthal][1] = 2.855980556*pow(10,-1.0); | |
| 145 | + exponents[STO2G][l][sAzimuthal][0] = 1.292278611e-1; coefficients[STO2G][l][sAzimuthal][0] = 7.470867124e-1; | |
| 146 | + exponents[STO2G][l][sAzimuthal][1] = 4.908584205e-2; coefficients[STO2G][l][sAzimuthal][1] = 2.855980556e-1; | |
| 147 | 147 | // 2p |
| 148 | - exponents[STO2G][l][pAzimuthal][0] = 4.323908358*pow(10.0,-1.0); coefficients[STO2G][l][pAzimuthal][0] = 4.522627513*pow(10,-1.0); | |
| 149 | - exponents[STO2G][l][pAzimuthal][1] = 1.069439065*pow(10.0,-1.0); coefficients[STO2G][l][pAzimuthal][1] = 6.713122642*pow(10,-1.0); | |
| 148 | + exponents[STO2G][l][pAzimuthal][0] = 4.323908358e-1; coefficients[STO2G][l][pAzimuthal][0] = 4.522627513e-1; | |
| 149 | + exponents[STO2G][l][pAzimuthal][1] = 1.069439065e-1; coefficients[STO2G][l][pAzimuthal][1] = 6.713122642e-1; | |
| 150 | 150 | } |
| 151 | 151 | |
| 152 | 152 | //STO-2G, m-shell |
| 153 | 153 | { |
| 154 | 154 | // 3s |
| 155 | - exponents[STO2G][m][sAzimuthal][0] = 6.694095822*pow(10.0,-1.0); coefficients[STO2G][m][sAzimuthal][0] =-1.529645716*pow(10,-1.0); | |
| 156 | - exponents[STO2G][m][sAzimuthal][1] = 5.837135094*pow(10.0,-2.0); coefficients[STO2G][m][sAzimuthal][1] = 1.051370110; | |
| 155 | + exponents[STO2G][m][sAzimuthal][0] = 6.694095822e-1; coefficients[STO2G][m][sAzimuthal][0] =-1.529645716e-1; | |
| 156 | + exponents[STO2G][m][sAzimuthal][1] = 5.837135094e-2; coefficients[STO2G][m][sAzimuthal][1] = 1.051370110; | |
| 157 | 157 | // 3p |
| 158 | - exponents[STO2G][m][pAzimuthal][0] = 1.458620964*pow(10.0,-1.0); coefficients[STO2G][m][pAzimuthal][0] = 5.349653144*pow(10,-1.0); | |
| 159 | - exponents[STO2G][m][pAzimuthal][1] = 5.664210742*pow(10.0,-2.0); coefficients[STO2G][m][pAzimuthal][1] = 5.299607212*pow(10,-1.0); | |
| 158 | + exponents[STO2G][m][pAzimuthal][0] = 1.458620964e-1; coefficients[STO2G][m][pAzimuthal][0] = 5.349653144e-1; | |
| 159 | + exponents[STO2G][m][pAzimuthal][1] = 5.664210742e-2; coefficients[STO2G][m][pAzimuthal][1] = 5.299607212e-1; | |
| 160 | 160 | // 3d |
| 161 | - exponents[STO2G][m][dAzimuthal][0] = 2.777427345*pow(10.0,-1.0); coefficients[STO2G][m][dAzimuthal][0] = 4.666137923*pow(10,-1.0); | |
| 162 | - exponents[STO2G][m][dAzimuthal][1] = 8.336507714*pow(10.0,-2.0); coefficients[STO2G][m][dAzimuthal][1] = 6.644706516*pow(10,-1.0); | |
| 161 | + exponents[STO2G][m][dAzimuthal][0] = 2.777427345e-1; coefficients[STO2G][m][dAzimuthal][0] = 4.666137923e-1; | |
| 162 | + exponents[STO2G][m][dAzimuthal][1] = 8.336507714e-2; coefficients[STO2G][m][dAzimuthal][1] = 6.644706516e-1; | |
| 163 | 163 | } |
| 164 | 164 | |
| 165 | 165 | //STO-3G, k-shell |
| 166 | 166 | { |
| 167 | 167 | // 1s |
| 168 | - exponents[STO3G][k][sAzimuthal][0] = 2.227660584; coefficients[STO3G][k][sAzimuthal][0] = 1.543289673*pow(10,-1.0); | |
| 169 | - exponents[STO3G][k][sAzimuthal][1] = 4.057711562*pow(10.0,-1.0); coefficients[STO3G][k][sAzimuthal][1] = 5.353281423*pow(10,-1.0); | |
| 170 | - exponents[STO3G][k][sAzimuthal][2] = 1.098175104*pow(10.0,-1.0); coefficients[STO3G][k][sAzimuthal][2] = 4.446345422*pow(10,-1.0); | |
| 168 | + exponents[STO3G][k][sAzimuthal][0] = 2.227660584e00; coefficients[STO3G][k][sAzimuthal][0] = 1.543289673e-1; | |
| 169 | + exponents[STO3G][k][sAzimuthal][1] = 4.057711562e-1; coefficients[STO3G][k][sAzimuthal][1] = 5.353281423e-1; | |
| 170 | + exponents[STO3G][k][sAzimuthal][2] = 1.098175104e-1; coefficients[STO3G][k][sAzimuthal][2] = 4.446345422e-1; | |
| 171 | 171 | } |
| 172 | 172 | |
| 173 | 173 | //STO-3G, l-shell |
| 174 | 174 | { |
| 175 | 175 | // 2s |
| 176 | - exponents[STO3G][l][sAzimuthal][0] = 2.581578398; coefficients[STO3G][l][sAzimuthal][0] =-5.994474934*pow(10,-2.0); | |
| 177 | - exponents[STO3G][l][sAzimuthal][1] = 1.567622104*pow(10.0,-1.0); coefficients[STO3G][l][sAzimuthal][1] = 5.960385398*pow(10,-1.0); | |
| 178 | - exponents[STO3G][l][sAzimuthal][2] = 6.018332272*pow(10.0,-2.0); coefficients[STO3G][l][sAzimuthal][2] = 4.581786291*pow(10,-1.0); | |
| 176 | + exponents[STO3G][l][sAzimuthal][0] = 2.581578398e00; coefficients[STO3G][l][sAzimuthal][0] =-5.994474934e-2; | |
| 177 | + exponents[STO3G][l][sAzimuthal][1] = 1.567622104e-1; coefficients[STO3G][l][sAzimuthal][1] = 5.960385398e-1; | |
| 178 | + exponents[STO3G][l][sAzimuthal][2] = 6.018332272e-2; coefficients[STO3G][l][sAzimuthal][2] = 4.581786291e-1; | |
| 179 | 179 | // 2p |
| 180 | - exponents[STO3G][l][pAzimuthal][0] = 9.192379002*pow(10.0,-1.0); coefficients[STO3G][l][pAzimuthal][0] = 1.623948553*pow(10,-1.0); | |
| 181 | - exponents[STO3G][l][pAzimuthal][1] = 2.359194503*pow(10.0,-1.0); coefficients[STO3G][l][pAzimuthal][1] = 5.661708862*pow(10,-1.0); | |
| 182 | - exponents[STO3G][l][pAzimuthal][2] = 8.009805746*pow(10.0,-2.0); coefficients[STO3G][l][pAzimuthal][2] = 4.223071752*pow(10,-1.0); | |
| 180 | + exponents[STO3G][l][pAzimuthal][0] = 9.192379002e-1; coefficients[STO3G][l][pAzimuthal][0] = 1.623948553e-1; | |
| 181 | + exponents[STO3G][l][pAzimuthal][1] = 2.359194503e-1; coefficients[STO3G][l][pAzimuthal][1] = 5.661708862e-1; | |
| 182 | + exponents[STO3G][l][pAzimuthal][2] = 8.009805746e-2; coefficients[STO3G][l][pAzimuthal][2] = 4.223071752e-1; | |
| 183 | 183 | } |
| 184 | 184 | |
| 185 | 185 | //STO-3G, m-shell |
| 186 | 186 | { |
| 187 | 187 | // 3s |
| 188 | - exponents[STO3G][m][sAzimuthal][0] = 5.641487709*pow(10.0,-1.0); coefficients[STO3G][m][sAzimuthal][0] =-1.782577972*pow(10,-1.0); | |
| 189 | - exponents[STO3G][m][sAzimuthal][1] = 6.924421391*pow(10.0,-2.0); coefficients[STO3G][m][sAzimuthal][1] = 8.612761663*pow(10,-1.0); | |
| 190 | - exponents[STO3G][m][sAzimuthal][2] = 3.269529097*pow(10.0,-2.0); coefficients[STO3G][m][sAzimuthal][2] = 2.261841969*pow(10,-1.0); | |
| 188 | + exponents[STO3G][m][sAzimuthal][0] = 5.641487709e-1; coefficients[STO3G][m][sAzimuthal][0] =-1.782577972e-1; | |
| 189 | + exponents[STO3G][m][sAzimuthal][1] = 6.924421391e-2; coefficients[STO3G][m][sAzimuthal][1] = 8.612761663e-1; | |
| 190 | + exponents[STO3G][m][sAzimuthal][2] = 3.269529097e-2; coefficients[STO3G][m][sAzimuthal][2] = 2.261841969e-1; | |
| 191 | 191 | // 3p |
| 192 | - exponents[STO3G][m][pAzimuthal][0] = 2.692880368; coefficients[STO3G][m][pAzimuthal][0] =-1.061945788*pow(10,-2.0); | |
| 193 | - exponents[STO3G][m][pAzimuthal][1] = 1.489359592*pow(10.0,-1.0); coefficients[STO3G][m][pAzimuthal][1] = 5.218564264*pow(10,-1.0); | |
| 194 | - exponents[STO3G][m][pAzimuthal][2] = 5.739585040*pow(10.0,-2.0); coefficients[STO3G][m][pAzimuthal][2] = 5.450015143*pow(10,-1.0); | |
| 192 | + exponents[STO3G][m][pAzimuthal][0] = 2.692880368e00; coefficients[STO3G][m][pAzimuthal][0] =-1.061945788e-2; | |
| 193 | + exponents[STO3G][m][pAzimuthal][1] = 1.489359592e-1; coefficients[STO3G][m][pAzimuthal][1] = 5.218564264e-1; | |
| 194 | + exponents[STO3G][m][pAzimuthal][2] = 5.739585040e-2; coefficients[STO3G][m][pAzimuthal][2] = 5.450015143e-1; | |
| 195 | 195 | // 3d |
| 196 | - exponents[STO3G][m][dAzimuthal][0] = 5.229112225*pow(10.0,-1.0); coefficients[STO3G][m][dAzimuthal][0] = 1.686596060*pow(10,-1.0); | |
| 197 | - exponents[STO3G][m][dAzimuthal][1] = 1.639595876*pow(10.0,-1.0); coefficients[STO3G][m][dAzimuthal][1] = 5.847984817*pow(10,-1.0); | |
| 198 | - exponents[STO3G][m][dAzimuthal][2] = 6.386630021*pow(10.0,-2.0); coefficients[STO3G][m][dAzimuthal][2] = 4.056779523*pow(10,-1.0); | |
| 196 | + exponents[STO3G][m][dAzimuthal][0] = 5.229112225e-1; coefficients[STO3G][m][dAzimuthal][0] = 1.686596060e-1; | |
| 197 | + exponents[STO3G][m][dAzimuthal][1] = 1.639595876e-1; coefficients[STO3G][m][dAzimuthal][1] = 5.847984817e-1; | |
| 198 | + exponents[STO3G][m][dAzimuthal][2] = 6.386630021e-2; coefficients[STO3G][m][dAzimuthal][2] = 4.056779523e-1; | |
| 199 | 199 | } |
| 200 | 200 | |
| 201 | 201 | //STO-4G, k-shell |
| 202 | 202 | { |
| 203 | 203 | // 1s |
| 204 | - exponents[STO4G][k][sAzimuthal][0] = 5.216844534; coefficients[STO4G][k][sAzimuthal][0] = 5.675242080*pow(10,-2.0); | |
| 205 | - exponents[STO4G][k][sAzimuthal][1] = 9.546182760*pow(10.0,-1.0); coefficients[STO4G][k][sAzimuthal][1] = 2.601413550*pow(10,-1.0); | |
| 206 | - exponents[STO4G][k][sAzimuthal][2] = 2.652034102*pow(10.0,-1.0); coefficients[STO4G][k][sAzimuthal][2] = 5.328461143*pow(10,-1.0); | |
| 207 | - exponents[STO4G][k][sAzimuthal][3] = 8.801862774*pow(10.0,-2.0); coefficients[STO4G][k][sAzimuthal][3] = 2.916254405*pow(10,-1.0); | |
| 204 | + exponents[STO4G][k][sAzimuthal][0] = 5.216844534e00; coefficients[STO4G][k][sAzimuthal][0] = 5.675242080e-2; | |
| 205 | + exponents[STO4G][k][sAzimuthal][1] = 9.546182760e-1; coefficients[STO4G][k][sAzimuthal][1] = 2.601413550e-1; | |
| 206 | + exponents[STO4G][k][sAzimuthal][2] = 2.652034102e-1; coefficients[STO4G][k][sAzimuthal][2] = 5.328461143e-1; | |
| 207 | + exponents[STO4G][k][sAzimuthal][3] = 8.801862774e-2; coefficients[STO4G][k][sAzimuthal][3] = 2.916254405e-1; | |
| 208 | 208 | } |
| 209 | 209 | |
| 210 | 210 | //STO-4G, l-shell |
| 211 | 211 | { |
| 212 | 212 | // 2s |
| 213 | - exponents[STO4G][l][sAzimuthal][0] = 1.161525551*pow(10.0, 1.0); coefficients[STO4G][l][sAzimuthal][0] =-1.198411747*pow(10,-2.0); | |
| 214 | - exponents[STO4G][l][sAzimuthal][1] = 2.000243111; coefficients[STO4G][l][sAzimuthal][1] =-5.472052539*pow(10,-2.0); | |
| 215 | - exponents[STO4G][l][sAzimuthal][2] = 1.607280687*pow(10.0,-1.0); coefficients[STO4G][l][sAzimuthal][2] = 5.805587176*pow(10,-1.0); | |
| 216 | - exponents[STO4G][l][sAzimuthal][3] = 6.125744532*pow(10.0,-2.0); coefficients[STO4G][l][sAzimuthal][3] = 4.770079976*pow(10,-1.0); | |
| 213 | + exponents[STO4G][l][sAzimuthal][0] = 1.161525551e01; coefficients[STO4G][l][sAzimuthal][0] =-1.198411747e-2; | |
| 214 | + exponents[STO4G][l][sAzimuthal][1] = 2.000243111e00; coefficients[STO4G][l][sAzimuthal][1] =-5.472052539e-2; | |
| 215 | + exponents[STO4G][l][sAzimuthal][2] = 1.607280687e-1; coefficients[STO4G][l][sAzimuthal][2] = 5.805587176e-1; | |
| 216 | + exponents[STO4G][l][sAzimuthal][3] = 6.125744532e-2; coefficients[STO4G][l][sAzimuthal][3] = 4.770079976e-1; | |
| 217 | 217 | // 2p |
| 218 | - exponents[STO4G][l][pAzimuthal][0] = 1.798260992; coefficients[STO4G][l][pAzimuthal][0] = 5.713170255*pow(10,-2.0); | |
| 219 | - exponents[STO4G][l][pAzimuthal][1] = 4.662622228*pow(10.0,-1.0); coefficients[STO4G][l][pAzimuthal][1] = 2.857455515*pow(10,-1.0); | |
| 220 | - exponents[STO4G][l][pAzimuthal][2] = 1.643718620*pow(10.0,-1.0); coefficients[STO4G][l][pAzimuthal][2] = 5.517873105*pow(10,-1.0); | |
| 221 | - exponents[STO4G][l][pAzimuthal][3] = 6.543927065*pow(10.0,-2.0); coefficients[STO4G][l][pAzimuthal][3] = 2.632314924*pow(10,-1.0); | |
| 218 | + exponents[STO4G][l][pAzimuthal][0] = 1.798260992e00; coefficients[STO4G][l][pAzimuthal][0] = 5.713170255e-2; | |
| 219 | + exponents[STO4G][l][pAzimuthal][1] = 4.662622228e-1; coefficients[STO4G][l][pAzimuthal][1] = 2.857455515e-1; | |
| 220 | + exponents[STO4G][l][pAzimuthal][2] = 1.643718620e-1; coefficients[STO4G][l][pAzimuthal][2] = 5.517873105e-1; | |
| 221 | + exponents[STO4G][l][pAzimuthal][3] = 6.543927065e-2; coefficients[STO4G][l][pAzimuthal][3] = 2.632314924e-1; | |
| 222 | 222 | } |
| 223 | 223 | |
| 224 | 224 | //STO-4G, m-shell |
| 225 | 225 | { |
| 226 | 226 | // 3s |
| 227 | - exponents[STO4G][m][sAzimuthal][0] = 1.513265591; coefficients[STO4G][m][sAzimuthal][0] =-3.295496352*pow(10,-2.0); | |
| 228 | - exponents[STO4G][m][sAzimuthal][1] = 4.262497508*pow(10.0,-1.0); coefficients[STO4G][m][sAzimuthal][1] =-1.724516959*pow(10,-1.0); | |
| 229 | - exponents[STO4G][m][sAzimuthal][2] = 7.643320863*pow(10.0,-2.0); coefficients[STO4G][m][sAzimuthal][2] = 7.518511194*pow(10,-1.0); | |
| 230 | - exponents[STO4G][m][sAzimuthal][3] = 3.760545063*pow(10.0,-2.0); coefficients[STO4G][m][sAzimuthal][3] = 3.589627317*pow(10,-1.0); | |
| 227 | + exponents[STO4G][m][sAzimuthal][0] = 1.513265591e00; coefficients[STO4G][m][sAzimuthal][0] =-3.295496352e-2; | |
| 228 | + exponents[STO4G][m][sAzimuthal][1] = 4.262497508e-1; coefficients[STO4G][m][sAzimuthal][1] =-1.724516959e-1; | |
| 229 | + exponents[STO4G][m][sAzimuthal][2] = 7.643320863e-2; coefficients[STO4G][m][sAzimuthal][2] = 7.518511194e-1; | |
| 230 | + exponents[STO4G][m][sAzimuthal][3] = 3.760545063e-2; coefficients[STO4G][m][sAzimuthal][3] = 3.589627317e-1; | |
| 231 | 231 | // 3p |
| 232 | - exponents[STO4G][m][pAzimuthal][0] = 1.853180239; coefficients[STO4G][m][pAzimuthal][0] =-1.434249391*pow(10,-2.0); | |
| 233 | - exponents[STO4G][m][pAzimuthal][1] = 1.915075719*pow(10.0,-1.0); coefficients[STO4G][m][pAzimuthal][1] = 2.755177589*pow(10,-1.0); | |
| 234 | - exponents[STO4G][m][pAzimuthal][2] = 8.655487938*pow(10.0,-2.0); coefficients[STO4G][m][pAzimuthal][2] = 5.846750879*pow(10,-1.0); | |
| 235 | - exponents[STO4G][m][pAzimuthal][3] = 4.184253862*pow(10.0,-2.0); coefficients[STO4G][m][pAzimuthal][3] = 2.144986514*pow(10,-1.0); | |
| 232 | + exponents[STO4G][m][pAzimuthal][0] = 1.853180239e00; coefficients[STO4G][m][pAzimuthal][0] =-1.434249391e-2; | |
| 233 | + exponents[STO4G][m][pAzimuthal][1] = 1.915075719e-1; coefficients[STO4G][m][pAzimuthal][1] = 2.755177589e-1; | |
| 234 | + exponents[STO4G][m][pAzimuthal][2] = 8.655487938e-2; coefficients[STO4G][m][pAzimuthal][2] = 5.846750879e-1; | |
| 235 | + exponents[STO4G][m][pAzimuthal][3] = 4.184253862e-2; coefficients[STO4G][m][pAzimuthal][3] = 2.144986514e-1; | |
| 236 | 236 | // 3d |
| 237 | - exponents[STO4G][m][dAzimuthal][0] = 9.185846715*pow(10.0,-1.0); coefficients[STO4G][m][dAzimuthal][0] = 5.799057705*pow(10,-2.0); | |
| 238 | - exponents[STO4G][m][dAzimuthal][1] = 2.920461109*pow(10.0,-1.0); coefficients[STO4G][m][dAzimuthal][1] = 3.045581349*pow(10,-1.0); | |
| 239 | - exponents[STO4G][m][dAzimuthal][2] = 1.187568890*pow(10.0,-1.0); coefficients[STO4G][m][dAzimuthal][2] = 5.601358038*pow(10,-1.0); | |
| 240 | - exponents[STO4G][m][dAzimuthal][3] = 5.286755896*pow(10.0,-2.0); coefficients[STO4G][m][dAzimuthal][3] = 2.432423313*pow(10,-1.0); | |
| 237 | + exponents[STO4G][m][dAzimuthal][0] = 9.185846715e-1; coefficients[STO4G][m][dAzimuthal][0] = 5.799057705e-2; | |
| 238 | + exponents[STO4G][m][dAzimuthal][1] = 2.920461109e-1; coefficients[STO4G][m][dAzimuthal][1] = 3.045581349e-1; | |
| 239 | + exponents[STO4G][m][dAzimuthal][2] = 1.187568890e-1; coefficients[STO4G][m][dAzimuthal][2] = 5.601358038e-1; | |
| 240 | + exponents[STO4G][m][dAzimuthal][3] = 5.286755896e-2; coefficients[STO4G][m][dAzimuthal][3] = 2.432423313e-1; | |
| 241 | 241 | } |
| 242 | 242 | |
| 243 | 243 | //STO-5G, k-shell |
| 244 | 244 | { |
| 245 | 245 | // 1s |
| 246 | - exponents[STO5G][k][sAzimuthal][0] = 1.130563696*pow(10.0, 1.0); coefficients[STO5G][k][sAzimuthal][0] = 2.214055312*pow(10,-2.0); | |
| 247 | - exponents[STO5G][k][sAzimuthal][1] = 2.071728178; coefficients[STO5G][k][sAzimuthal][1] = 1.135411520*pow(10,-1.0); | |
| 248 | - exponents[STO5G][k][sAzimuthal][2] = 5.786484833*pow(10.0,-1.0); coefficients[STO5G][k][sAzimuthal][2] = 3.318161484*pow(10,-1.0); | |
| 249 | - exponents[STO5G][k][sAzimuthal][3] = 1.975724573*pow(10.0,-1.0); coefficients[STO5G][k][sAzimuthal][3] = 4.825700713*pow(10,-1.0); | |
| 250 | - exponents[STO5G][k][sAzimuthal][4] = 7.445271746*pow(10.0,-2.0); coefficients[STO5G][k][sAzimuthal][4] = 1.935721966*pow(10,-1.0); | |
| 246 | + exponents[STO5G][k][sAzimuthal][0] = 1.130563696e01; coefficients[STO5G][k][sAzimuthal][0] = 2.214055312e-2; | |
| 247 | + exponents[STO5G][k][sAzimuthal][1] = 2.071728178e00; coefficients[STO5G][k][sAzimuthal][1] = 1.135411520e-1; | |
| 248 | + exponents[STO5G][k][sAzimuthal][2] = 5.786484833e-1; coefficients[STO5G][k][sAzimuthal][2] = 3.318161484e-1; | |
| 249 | + exponents[STO5G][k][sAzimuthal][3] = 1.975724573e-1; coefficients[STO5G][k][sAzimuthal][3] = 4.825700713e-1; | |
| 250 | + exponents[STO5G][k][sAzimuthal][4] = 7.445271746e-2; coefficients[STO5G][k][sAzimuthal][4] = 1.935721966e-1; | |
| 251 | 251 | } |
| 252 | 252 | |
| 253 | 253 | //STO-5G, l-shell |
| 254 | 254 | { |
| 255 | 255 | // 2s |
| 256 | - exponents[STO5G][l][sAzimuthal][0] = 8.984956862; coefficients[STO5G][l][sAzimuthal][0] =-1.596349096*pow(10,-2.0); | |
| 257 | - exponents[STO5G][l][sAzimuthal][1] = 1.673710636; coefficients[STO5G][l][sAzimuthal][1] =-5.685884883*pow(10,-2.0); | |
| 258 | - exponents[STO5G][l][sAzimuthal][2] = 1.944726668*pow(10.0,-1.0); coefficients[STO5G][l][sAzimuthal][2] = 3.698265599*pow(10,-1.0); | |
| 259 | - exponents[STO5G][l][sAzimuthal][3] = 8.806345634*pow(10.0,-2.0); coefficients[STO5G][l][sAzimuthal][3] = 5.480512593*pow(10,-1.0); | |
| 260 | - exponents[STO5G][l][sAzimuthal][4] = 4.249068522*pow(10.0,-2.0); coefficients[STO5G][l][sAzimuthal][4] = 1.472634893*pow(10,-1.0); | |
| 256 | + exponents[STO5G][l][sAzimuthal][0] = 8.984956862e00; coefficients[STO5G][l][sAzimuthal][0] =-1.596349096e-2; | |
| 257 | + exponents[STO5G][l][sAzimuthal][1] = 1.673710636e00; coefficients[STO5G][l][sAzimuthal][1] =-5.685884883e-2; | |
| 258 | + exponents[STO5G][l][sAzimuthal][2] = 1.944726668e-1; coefficients[STO5G][l][sAzimuthal][2] = 3.698265599e-1; | |
| 259 | + exponents[STO5G][l][sAzimuthal][3] = 8.806345634e-2; coefficients[STO5G][l][sAzimuthal][3] = 5.480512593e-1; | |
| 260 | + exponents[STO5G][l][sAzimuthal][4] = 4.249068522e-2; coefficients[STO5G][l][sAzimuthal][4] = 1.472634893e-1; | |
| 261 | 261 | // 2p |
| 262 | - exponents[STO5G][l][pAzimuthal][0] = 3.320386533; coefficients[STO5G][l][pAzimuthal][0] = 2.079051117*pow(10,-2.0); | |
| 263 | - exponents[STO5G][l][pAzimuthal][1] = 8.643257633*pow(10.0,-1.0); coefficients[STO5G][l][pAzimuthal][1] = 1.235472099*pow(10,-1.0); | |
| 264 | - exponents[STO5G][l][pAzimuthal][2] = 3.079819284*pow(10.0,-1.0); coefficients[STO5G][l][pAzimuthal][2] = 3.667738986*pow(10,-1.0); | |
| 265 | - exponents[STO5G][l][pAzimuthal][3] = 1.273309895*pow(10.0,-1.0); coefficients[STO5G][l][pAzimuthal][3] = 4.834930290*pow(10,-1.0); | |
| 266 | - exponents[STO5G][l][pAzimuthal][4] = 5.606243164*pow(10.0,-2.0); coefficients[STO5G][l][pAzimuthal][4] = 1.653444074*pow(10,-1.0); | |
| 262 | + exponents[STO5G][l][pAzimuthal][0] = 3.320386533e00; coefficients[STO5G][l][pAzimuthal][0] = 2.079051117e-2; | |
| 263 | + exponents[STO5G][l][pAzimuthal][1] = 8.643257633e-1; coefficients[STO5G][l][pAzimuthal][1] = 1.235472099e-1; | |
| 264 | + exponents[STO5G][l][pAzimuthal][2] = 3.079819284e-1; coefficients[STO5G][l][pAzimuthal][2] = 3.667738986e-1; | |
| 265 | + exponents[STO5G][l][pAzimuthal][3] = 1.273309895e-1; coefficients[STO5G][l][pAzimuthal][3] = 4.834930290e-1; | |
| 266 | + exponents[STO5G][l][pAzimuthal][4] = 5.606243164e-2; coefficients[STO5G][l][pAzimuthal][4] = 1.653444074e-1; | |
| 267 | 267 | } |
| 268 | 268 | |
| 269 | 269 | //STO-5G, m-shell |
| 270 | 270 | { |
| 271 | 271 | // 3s |
| 272 | - exponents[STO5G][m][sAzimuthal][0] = 4.275877914; coefficients[STO5G][m][sAzimuthal][0] =-3.920358850*pow(10,-3.0); | |
| 273 | - exponents[STO5G][m][sAzimuthal][1] = 1.132409433; coefficients[STO5G][m][sAzimuthal][1] =-4.168430506*pow(10,-2.0); | |
| 274 | - exponents[STO5G][m][sAzimuthal][2] = 4.016256968*pow(10.0,-1.0); coefficients[STO5G][m][sAzimuthal][2] =-1.637440990*pow(10,-1.0); | |
| 275 | - exponents[STO5G][m][sAzimuthal][3] = 7.732370620*pow(10.0,-2.0); coefficients[STO5G][m][sAzimuthal][3] = 7.419373723*pow(10,-1.0); | |
| 276 | - exponents[STO5G][m][sAzimuthal][4] = 3.800708627*pow(10.0,-2.0); coefficients[STO5G][m][sAzimuthal][4] = 3.724364929*pow(10,-1.0); | |
| 272 | + exponents[STO5G][m][sAzimuthal][0] = 4.275877914e00; coefficients[STO5G][m][sAzimuthal][0] =-3.920358850e-3; | |
| 273 | + exponents[STO5G][m][sAzimuthal][1] = 1.132409433e00; coefficients[STO5G][m][sAzimuthal][1] =-4.168430506e-2; | |
| 274 | + exponents[STO5G][m][sAzimuthal][2] = 4.016256968e-1; coefficients[STO5G][m][sAzimuthal][2] =-1.637440990e-1; | |
| 275 | + exponents[STO5G][m][sAzimuthal][3] = 7.732370620e-2; coefficients[STO5G][m][sAzimuthal][3] = 7.419373723e-1; | |
| 276 | + exponents[STO5G][m][sAzimuthal][4] = 3.800708627e-2; coefficients[STO5G][m][sAzimuthal][4] = 3.724364929e-1; | |
| 277 | 277 | // 3p |
| 278 | - exponents[STO5G][m][pAzimuthal][0] = 6.466803859; coefficients[STO5G][m][pAzimuthal][0] =-2.329023747*pow(10,-3.0); | |
| 279 | - exponents[STO5G][m][pAzimuthal][1] = 1.555914802; coefficients[STO5G][m][pAzimuthal][1] =-1.357395221*pow(10,-2.0); | |
| 280 | - exponents[STO5G][m][pAzimuthal][2] = 1.955925255*pow(10.0,-1.0); coefficients[STO5G][m][pAzimuthal][2] = 2.632185383*pow(10,-1.0); | |
| 281 | - exponents[STO5G][m][pAzimuthal][3] = 8.809647701*pow(10.0,-2.0); coefficients[STO5G][m][pAzimuthal][3] = 5.880427024*pow(10,-1.0); | |
| 282 | - exponents[STO5G][m][pAzimuthal][4] = 4.234835707*pow(10.0,-2.0); coefficients[STO5G][m][pAzimuthal][4] = 2.242794445*pow(10,-1.0); | |
| 278 | + exponents[STO5G][m][pAzimuthal][0] = 6.466803859e00; coefficients[STO5G][m][pAzimuthal][0] =-2.329023747e-3; | |
| 279 | + exponents[STO5G][m][pAzimuthal][1] = 1.555914802e00; coefficients[STO5G][m][pAzimuthal][1] =-1.357395221e-2; | |
| 280 | + exponents[STO5G][m][pAzimuthal][2] = 1.955925255e-1; coefficients[STO5G][m][pAzimuthal][2] = 2.632185383e-1; | |
| 281 | + exponents[STO5G][m][pAzimuthal][3] = 8.809647701e-2; coefficients[STO5G][m][pAzimuthal][3] = 5.880427024e-1; | |
| 282 | + exponents[STO5G][m][pAzimuthal][4] = 4.234835707e-2; coefficients[STO5G][m][pAzimuthal][4] = 2.242794445e-1; | |
| 283 | 283 | // 3d |
| 284 | - exponents[STO5G][m][dAzimuthal][0] = 1.539033958; coefficients[STO5G][m][dAzimuthal][0] = 2.020869128*pow(10,-2.0); | |
| 285 | - exponents[STO5G][m][dAzimuthal][1] = 4.922090297*pow(10.0,-1.0); coefficients[STO5G][m][dAzimuthal][1] = 1.321157923*pow(10,-1.0); | |
| 286 | - exponents[STO5G][m][dAzimuthal][2] = 2.029756928*pow(10.0,-1.0); coefficients[STO5G][m][dAzimuthal][2] = 3.911240346*pow(10,-1.0); | |
| 287 | - exponents[STO5G][m][dAzimuthal][3] = 9.424112917*pow(10.0,-2.0); coefficients[STO5G][m][dAzimuthal][3] = 4.779609701*pow(10,-1.0); | |
| 288 | - exponents[STO5G][m][dAzimuthal][4] = 4.569058269*pow(10.0,-2.0); coefficients[STO5G][m][dAzimuthal][4] = 1.463662294*pow(10,-1.0); | |
| 284 | + exponents[STO5G][m][dAzimuthal][0] = 1.539033958e00; coefficients[STO5G][m][dAzimuthal][0] = 2.020869128e-2; | |
| 285 | + exponents[STO5G][m][dAzimuthal][1] = 4.922090297e-1; coefficients[STO5G][m][dAzimuthal][1] = 1.321157923e-1; | |
| 286 | + exponents[STO5G][m][dAzimuthal][2] = 2.029756928e-1; coefficients[STO5G][m][dAzimuthal][2] = 3.911240346e-1; | |
| 287 | + exponents[STO5G][m][dAzimuthal][3] = 9.424112917e-2; coefficients[STO5G][m][dAzimuthal][3] = 4.779609701e-1; | |
| 288 | + exponents[STO5G][m][dAzimuthal][4] = 4.569058269e-2; coefficients[STO5G][m][dAzimuthal][4] = 1.463662294e-1; | |
| 289 | 289 | } |
| 290 | 290 | |
| 291 | 291 | //STO-6G, k-shell |
| 292 | 292 | { |
| 293 | 293 | // 1s |
| 294 | - exponents[STO6G][k][sAzimuthal][0] = 2.310303149*pow(10.0, 1.0); coefficients[STO6G][k][sAzimuthal][0] = 9.163596280*pow(10,-3.0); | |
| 295 | - exponents[STO6G][k][sAzimuthal][1] = 4.235915534; coefficients[STO6G][k][sAzimuthal][1] = 4.936149294*pow(10,-2.0); | |
| 296 | - exponents[STO6G][k][sAzimuthal][2] = 1.185056519; coefficients[STO6G][k][sAzimuthal][2] = 1.685383049*pow(10,-1.0); | |
| 297 | - exponents[STO6G][k][sAzimuthal][3] = 4.070988982*pow(10.0,-1.0); coefficients[STO6G][k][sAzimuthal][3] = 3.705627997*pow(10,-1.0); | |
| 298 | - exponents[STO6G][k][sAzimuthal][4] = 1.580884151*pow(10.0,-1.0); coefficients[STO6G][k][sAzimuthal][4] = 4.164915298*pow(10,-1.0); | |
| 299 | - exponents[STO6G][k][sAzimuthal][5] = 6.510953954*pow(10.0,-2.0); coefficients[STO6G][k][sAzimuthal][5] = 1.303340841*pow(10,-1.0); | |
| 294 | + exponents[STO6G][k][sAzimuthal][0] = 2.310303149e01; coefficients[STO6G][k][sAzimuthal][0] = 9.163596280e-3; | |
| 295 | + exponents[STO6G][k][sAzimuthal][1] = 4.235915534e00; coefficients[STO6G][k][sAzimuthal][1] = 4.936149294e-2; | |
| 296 | + exponents[STO6G][k][sAzimuthal][2] = 1.185056519e00; coefficients[STO6G][k][sAzimuthal][2] = 1.685383049e-1; | |
| 297 | + exponents[STO6G][k][sAzimuthal][3] = 4.070988982e-1; coefficients[STO6G][k][sAzimuthal][3] = 3.705627997e-1; | |
| 298 | + exponents[STO6G][k][sAzimuthal][4] = 1.580884151e-1; coefficients[STO6G][k][sAzimuthal][4] = 4.164915298e-1; | |
| 299 | + exponents[STO6G][k][sAzimuthal][5] = 6.510953954e-2; coefficients[STO6G][k][sAzimuthal][5] = 1.303340841e-1; | |
| 300 | 300 | } |
| 301 | 301 | |
| 302 | 302 | //STO-6G, l-shell |
| 303 | 303 | { |
| 304 | 304 | // 2s |
| 305 | - exponents[STO6G][l][sAzimuthal][0] = 2.768496241*pow(10.0, 1.0); coefficients[STO6G][l][sAzimuthal][0] =-4.151277819*pow(10,-3.0); | |
| 306 | - exponents[STO6G][l][sAzimuthal][1] = 5.077140627; coefficients[STO6G][l][sAzimuthal][1] =-2.067024148*pow(10,-2.0); | |
| 307 | - exponents[STO6G][l][sAzimuthal][2] = 1.426786050; coefficients[STO6G][l][sAzimuthal][2] =-5.150303337*pow(10,-2.0); | |
| 308 | - exponents[STO6G][l][sAzimuthal][3] = 2.040335729*pow(10.0,-1.0); coefficients[STO6G][l][sAzimuthal][3] = 3.346271174*pow(10,-1.0); | |
| 309 | - exponents[STO6G][l][sAzimuthal][4] = 9.260298399*pow(10.0,-2.0); coefficients[STO6G][l][sAzimuthal][4] = 5.621061301*pow(10,-1.0); | |
| 310 | - exponents[STO6G][l][sAzimuthal][5] = 4.416183978*pow(10.0,-2.0); coefficients[STO6G][l][sAzimuthal][5] = 1.712994697*pow(10,-1.0); | |
| 305 | + exponents[STO6G][l][sAzimuthal][0] = 2.768496241e01; coefficients[STO6G][l][sAzimuthal][0] =-4.151277819e-3; | |
| 306 | + exponents[STO6G][l][sAzimuthal][1] = 5.077140627e00; coefficients[STO6G][l][sAzimuthal][1] =-2.067024148e-2; | |
| 307 | + exponents[STO6G][l][sAzimuthal][2] = 1.426786050e00; coefficients[STO6G][l][sAzimuthal][2] =-5.150303337e-2; | |
| 308 | + exponents[STO6G][l][sAzimuthal][3] = 2.040335729e-1; coefficients[STO6G][l][sAzimuthal][3] = 3.346271174e-1; | |
| 309 | + exponents[STO6G][l][sAzimuthal][4] = 9.260298399e-2; coefficients[STO6G][l][sAzimuthal][4] = 5.621061301e-1; | |
| 310 | + exponents[STO6G][l][sAzimuthal][5] = 4.416183978e-2; coefficients[STO6G][l][sAzimuthal][5] = 1.712994697e-1; | |
| 311 | 311 | // 2p |
| 312 | - exponents[STO6G][l][pAzimuthal][0] = 5.868285913; coefficients[STO6G][l][pAzimuthal][0] = 7.924233646*pow(10,-3.0); | |
| 313 | - exponents[STO6G][l][pAzimuthal][1] = 1.530329631; coefficients[STO6G][l][pAzimuthal][1] = 5.144104825*pow(10,-2.0); | |
| 314 | - exponents[STO6G][l][pAzimuthal][2] = 5.475665231*pow(10.0,-1.0); coefficients[STO6G][l][pAzimuthal][2] = 1.898400060*pow(10,-1.0); | |
| 315 | - exponents[STO6G][l][pAzimuthal][3] = 2.288932733*pow(10.0,-1.0); coefficients[STO6G][l][pAzimuthal][3] = 4.049863191*pow(10,-1.0); | |
| 316 | - exponents[STO6G][l][pAzimuthal][4] = 1.046655969*pow(10.0,-1.0); coefficients[STO6G][l][pAzimuthal][4] = 4.012362861*pow(10,-1.0); | |
| 317 | - exponents[STO6G][l][pAzimuthal][5] = 4.948220127*pow(10.0,-2.0); coefficients[STO6G][l][pAzimuthal][5] = 1.051855189*pow(10,-1.0); | |
| 312 | + exponents[STO6G][l][pAzimuthal][0] = 5.868285913e00; coefficients[STO6G][l][pAzimuthal][0] = 7.924233646e-3; | |
| 313 | + exponents[STO6G][l][pAzimuthal][1] = 1.530329631e00; coefficients[STO6G][l][pAzimuthal][1] = 5.144104825e-2; | |
| 314 | + exponents[STO6G][l][pAzimuthal][2] = 5.475665231e-1; coefficients[STO6G][l][pAzimuthal][2] = 1.898400060e-1; | |
| 315 | + exponents[STO6G][l][pAzimuthal][3] = 2.288932733e-1; coefficients[STO6G][l][pAzimuthal][3] = 4.049863191e-1; | |
| 316 | + exponents[STO6G][l][pAzimuthal][4] = 1.046655969e-1; coefficients[STO6G][l][pAzimuthal][4] = 4.012362861e-1; | |
| 317 | + exponents[STO6G][l][pAzimuthal][5] = 4.948220127e-2; coefficients[STO6G][l][pAzimuthal][5] = 1.051855189e-1; | |
| 318 | 318 | } |
| 319 | 319 | |
| 320 | 320 | //STO-6G, m-shell |
| 321 | 321 | { |
| 322 | 322 | // 3s |
| 323 | - exponents[STO6G][m][sAzimuthal][0] = 3.273031938; coefficients[STO6G][m][sAzimuthal][0] =-6.775596947*pow(10,-3.0); | |
| 324 | - exponents[STO6G][m][sAzimuthal][1] = 9.200611311*pow(10.0,-1.0); coefficients[STO6G][m][sAzimuthal][1] =-5.639325779*pow(10,-2.0); | |
| 325 | - exponents[STO6G][m][sAzimuthal][2] = 3.593349765*pow(10.0,-1.0); coefficients[STO6G][m][sAzimuthal][2] =-1.587656086*pow(10,-1.0); | |
| 326 | - exponents[STO6G][m][sAzimuthal][3] = 8.636686991*pow(10.0,-2.0); coefficients[STO6G][m][sAzimuthal][3] = 5.534527651*pow(10,-1.0); | |
| 327 | - exponents[STO6G][m][sAzimuthal][4] = 4.797373812*pow(10.0,-2.0); coefficients[STO6G][m][sAzimuthal][4] = 5.015351020*pow(10,-1.0); | |
| 328 | - exponents[STO6G][m][sAzimuthal][5] = 2.724741144*pow(10.0,-2.0); coefficients[STO6G][m][sAzimuthal][5] = 7.223633674*pow(10,-2.0); | |
| 323 | + exponents[STO6G][m][sAzimuthal][0] = 3.273031938e00; coefficients[STO6G][m][sAzimuthal][0] =-6.775596947e-3; | |
| 324 | + exponents[STO6G][m][sAzimuthal][1] = 9.200611311e-1; coefficients[STO6G][m][sAzimuthal][1] =-5.639325779e-2; | |
| 325 | + exponents[STO6G][m][sAzimuthal][2] = 3.593349765e-1; coefficients[STO6G][m][sAzimuthal][2] =-1.587656086e-1; | |
| 326 | + exponents[STO6G][m][sAzimuthal][3] = 8.636686991e-2; coefficients[STO6G][m][sAzimuthal][3] = 5.534527651e-1; | |
| 327 | + exponents[STO6G][m][sAzimuthal][4] = 4.797373812e-2; coefficients[STO6G][m][sAzimuthal][4] = 5.015351020e-1; | |
| 328 | + exponents[STO6G][m][sAzimuthal][5] = 2.724741144e-2; coefficients[STO6G][m][sAzimuthal][5] = 7.223633674e-2; | |
| 329 | 329 | // 3p |
| 330 | - exponents[STO6G][m][pAzimuthal][0] = 5.077973607; coefficients[STO6G][m][pAzimuthal][0] =-3.329929840*pow(10,-3.0); | |
| 331 | - exponents[STO6G][m][pAzimuthal][1] = 1.340786940; coefficients[STO6G][m][pAzimuthal][1] =-1.419488340*pow(10,-2.0); | |
| 332 | - exponents[STO6G][m][pAzimuthal][2] = 2.248434849*pow(10.0,-1.0); coefficients[STO6G][m][pAzimuthal][2] = 1.639395770*pow(10,-1.0); | |
| 333 | - exponents[STO6G][m][pAzimuthal][3] = 1.131741848*pow(10.0,-1.0); coefficients[STO6G][m][pAzimuthal][3] = 4.485358256*pow(10,-1.0); | |
| 334 | - exponents[STO6G][m][pAzimuthal][4] = 6.076408893*pow(10.0,-2.0); coefficients[STO6G][m][pAzimuthal][4] = 3.908813050*pow(10,-1.0); | |
| 335 | - exponents[STO6G][m][pAzimuthal][5] = 3.315424265*pow(10.0,-2.0); coefficients[STO6G][m][pAzimuthal][5] = 7.411456232*pow(10,-2.0); | |
| 330 | + exponents[STO6G][m][pAzimuthal][0] = 5.077973607e00; coefficients[STO6G][m][pAzimuthal][0] =-3.329929840e-3; | |
| 331 | + exponents[STO6G][m][pAzimuthal][1] = 1.340786940e00; coefficients[STO6G][m][pAzimuthal][1] =-1.419488340e-2; | |
| 332 | + exponents[STO6G][m][pAzimuthal][2] = 2.248434849e-1; coefficients[STO6G][m][pAzimuthal][2] = 1.639395770e-1; | |
| 333 | + exponents[STO6G][m][pAzimuthal][3] = 1.131741848e-1; coefficients[STO6G][m][pAzimuthal][3] = 4.485358256e-1; | |
| 334 | + exponents[STO6G][m][pAzimuthal][4] = 6.076408893e-2; coefficients[STO6G][m][pAzimuthal][4] = 3.908813050e-1; | |
| 335 | + exponents[STO6G][m][pAzimuthal][5] = 3.315424265e-2; coefficients[STO6G][m][pAzimuthal][5] = 7.411456232e-2; | |
| 336 | 336 | // 3d |
| 337 | - exponents[STO6G][m][dAzimuthal][0] = 2.488296923; coefficients[STO6G][m][dAzimuthal][0] = 7.283828112*pow(10,-3.0); | |
| 338 | - exponents[STO6G][m][dAzimuthal][1] = 7.981487853*pow(10.0,-1.0); coefficients[STO6G][m][dAzimuthal][1] = 5.386799363*pow(10,-2.0); | |
| 339 | - exponents[STO6G][m][dAzimuthal][2] = 3.311327490*pow(10.0,-1.0); coefficients[STO6G][m][dAzimuthal][2] = 2.072139149*pow(10,-1.0); | |
| 340 | - exponents[STO6G][m][dAzimuthal][3] = 1.559114463*pow(10.0,-1.0); coefficients[STO6G][m][dAzimuthal][3] = 4.266269092*pow(10,-1.0); | |
| 341 | - exponents[STO6G][m][dAzimuthal][4] = 7.877734732*pow(10.0,-2.0); coefficients[STO6G][m][dAzimuthal][4] = 3.843100204*pow(10,-1.0); | |
| 342 | - exponents[STO6G][m][dAzimuthal][5] = 4.058484363*pow(10.0,-2.0); coefficients[STO6G][m][dAzimuthal][5] = 8.902827546*pow(10,-2.0); | |
| 337 | + exponents[STO6G][m][dAzimuthal][0] = 2.488296923e00; coefficients[STO6G][m][dAzimuthal][0] = 7.283828112e-3; | |
| 338 | + exponents[STO6G][m][dAzimuthal][1] = 7.981487853e-1; coefficients[STO6G][m][dAzimuthal][1] = 5.386799363e-2; | |
| 339 | + exponents[STO6G][m][dAzimuthal][2] = 3.311327490e-1; coefficients[STO6G][m][dAzimuthal][2] = 2.072139149e-1; | |
| 340 | + exponents[STO6G][m][dAzimuthal][3] = 1.559114463e-1; coefficients[STO6G][m][dAzimuthal][3] = 4.266269092e-1; | |
| 341 | + exponents[STO6G][m][dAzimuthal][4] = 7.877734732e-2; coefficients[STO6G][m][dAzimuthal][4] = 3.843100204e-1; | |
| 342 | + exponents[STO6G][m][dAzimuthal][5] = 4.058484363e-2; coefficients[STO6G][m][dAzimuthal][5] = 8.902827546e-2; | |
| 343 | 343 | } |
| 344 | 344 | |
| 345 | 345 | } |
| @@ -43,16 +43,16 @@ namespace MolDS_base{ | ||
| 43 | 43 | Parameters* Parameters::parameters = NULL; |
| 44 | 44 | // Physical constsnts |
| 45 | 45 | const double Parameters::eV2AU = 0.03674903; |
| 46 | -const double Parameters::j2AU = pow(10.0,18.0)/4.35974394; | |
| 46 | +const double Parameters::j2AU = 1.0e18/4.35974394; | |
| 47 | 47 | const double Parameters::kcalMolin2AU = 0.00159360175; |
| 48 | 48 | const double Parameters::angstrom2AU = 1.0/0.5291772; |
| 49 | 49 | const double Parameters::nm2AU = 10.0*Parameters::angstrom2AU; |
| 50 | -const double Parameters::kayser2AU = 4.556336*pow(10.0,-6.0); | |
| 51 | -const double Parameters::fs2AU = 1.0/(2.418884326505*pow(10.0,-2.0)); | |
| 52 | -const double Parameters::gMolin2AU = pow(10.0,5.0)/(6.0221415*9.1095); | |
| 50 | +const double Parameters::kayser2AU = 4.556336e-6; | |
| 51 | +const double Parameters::fs2AU = 1.0/(2.418884326505e-2); | |
| 52 | +const double Parameters::gMolin2AU = 1.0e5/(6.0221415*9.1095); | |
| 53 | 53 | const double Parameters::degree2Radian = M_PI / 180.0; |
| 54 | -const double Parameters::boltzmann = 3.166791*pow(10.0,-6.0); | |
| 55 | -const double Parameters::avogadro = 6.0221415*pow(10.0, 23.0); | |
| 54 | +const double Parameters::boltzmann = 3.166791e-6; | |
| 55 | +const double Parameters::avogadro = 6.0221415e23; | |
| 56 | 56 | const double Parameters::debye2AU = 0.393430191; |
| 57 | 57 | |
| 58 | 58 | // constant |
| @@ -114,13 +114,13 @@ void Parameters::SetDefaultValues(){ | ||
| 114 | 114 | this->currentSimulation = Once; |
| 115 | 115 | this->currentTheory = CNDO2; |
| 116 | 116 | // SCF |
| 117 | - this->thresholdSCF = pow(10.0, -8.0); | |
| 117 | + this->thresholdSCF = 1.0e-8; | |
| 118 | 118 | this->maxIterationsSCF = 100; |
| 119 | 119 | this->dampingThreshSCF = 1.0; |
| 120 | 120 | this->dampingWeightSCF = 0.8; |
| 121 | 121 | this->diisNumErrorVectSCF = 5; |
| 122 | - this->diisStartErrorSCF = pow(10.0, -2.0); | |
| 123 | - this->diisEndErrorSCF = pow(10.0, -8.0); | |
| 122 | + this->diisStartErrorSCF = 1.0e-2; | |
| 123 | + this->diisEndErrorSCF = 1.0e-8; | |
| 124 | 124 | this->requiresVdWSCF = false; |
| 125 | 125 | this->vdWScalingFactorSCF = 1.40; |
| 126 | 126 | this->vdWDampingFactorSCF = 23.0; |
| @@ -171,7 +171,7 @@ void Parameters::SetDefaultValues(){ | ||
| 171 | 171 | this->isDavidsonCIS = true; |
| 172 | 172 | this->maxIterationsCIS = 100; |
| 173 | 173 | this->maxDimensionsCIS = 100; |
| 174 | - this->normToleranceCIS = pow(10.0, -6.0); | |
| 174 | + this->normToleranceCIS = 1.0e-6; | |
| 175 | 175 | this->numberPrintCoefficientsCIS = 1; |
| 176 | 176 | this->requiresExcitonEnergiesCIS = false; |
| 177 | 177 | this->requiresAllTransitionDipoleMomentsCIS = false; |
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