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[求助]
求助！关于gaussian基函数的问题！AO basis set (Overlap normalization)
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请问诸位网友，大家有没有了解“AO basis set (Overlap normalization)”的？ 我用gen关键词在Gaussian输入文件里输入基组信息，但是在log文件里输出的基组系数d有了变化，应该是因为“Overlap normalization”而变化，但是我试了各种可能归一化的方法，都不能由gjf里的系数d得到log文件里的系数d （下面给出了数据）。诸位有没有知道怎样由gjf里的系数d得到log文件里的系数d的？（基组的定义，可以参考gen的使用方法：http://www.gaussian.com/g_tech/g_ur/k_gen.htm） 第二个问题，文献中一般给出基组的指数，不给出系数，请问这种情况下默认习俗d为1吗？如下面的部分： P 3 1.00 0.9000000 1.0000000 0.3000000 1.0000000 0.1000000 1.0000000 参照文献：http://dx.doi.org/10.1063/1.1809606 搜索“0.9”，文献中只给出了指数部分，0.9, 0.3, 0.1，但是没有给出系数部分。那么我现在这样输入对吗？高斯可以优化基组的系数d吗？ Ar.gjf ==================================== %chk=Ar-mp2-basis-1013-2.chk %mem=200MW %nprocshared=8 #p mp2/gen counterpoise=2 GFprint Title Card Required 0,1 0,1 0,1 Ar(fragment=1) Ar(fragment=2) 1 r1 r1 3.75716 Ar 0 S 13 1.00 950600.0000000 0.227545D-04 142300.0000000 0.176945D-03 32360.0000000 0.931282D-03 9145.0000000 0.392860D-02 2970.0000000 0.142064D-01 1064.0000000 0.448114D-01 410.8000000 0.121001D+00 168.0000000 0.260579D+00 71.9900000 0.381364D+00 31.6700000 0.276058D+00 12.8900000 0.505179D-01 5.9290000 -0.359866D-02 2.6780000 0.218798D-02 S 13 1.00 950600.0000000 -0.646201D-05 142300.0000000 -0.502346D-04 32360.0000000 -0.264804D-03 9145.0000000 -0.111895D-02 2970.0000000 -0.408276D-02 1064.0000000 -0.131216D-01 410.8000000 -0.372855D-01 168.0000000 -0.894709D-01 71.9900000 -0.168054D+00 31.6700000 -0.179594D+00 12.8900000 0.102953D+00 5.9290000 0.562630D+00 2.6780000 0.450355D+00 S 13 1.00 950600.0000000 0.202056D-05 142300.0000000 0.156851D-04 32360.0000000 0.828617D-04 9145.0000000 0.349264D-03 2970.0000000 0.127976D-02 1064.0000000 0.410365D-02 410.8000000 0.117789D-01 168.0000000 0.283868D-01 71.9900000 0.552406D-01 31.6700000 0.607492D-01 12.8900000 -0.362012D-01 5.9290000 -0.275398D+00 2.6780000 -0.362845D+00 S 1 1.00 0.9416000 1.0000000 S 1 1.00 0.4239000 1.0000000 S 1 1.00 0.1714000 1.0000000 S 1 1.00 0.0610000 1.0000000 S 3 1.00 0.9000000 1.0000000 0.3000000 1.0000000 0.1000000 1.0000000 P 8 1.00 1890.0000000 0.495752D-03 447.8000000 0.425172D-02 144.6000000 0.223277D-01 54.4600000 0.830878D-01 22.5100000 0.217110D+00 9.7740000 0.374507D+00 4.3680000 0.366445D+00 1.9590000 0.129245D+00 P 8 1.00 1890.0000000 -0.138863D-03 447.8000000 -0.118870D-02 144.6000000 -0.632553D-02 54.4600000 -0.238813D-01 22.5100000 -0.649238D-01 9.7740000 -0.115444D+00 4.3680000 -0.123651D+00 1.9590000 0.649055D-01 P 1 1.00 0.8260000 1.0000000 P 1 1.00 0.3297000 1.0000000 P 1 1.00 0.1242000 1.0000000 P 1 1.00 0.0435000 1.0000000 P 3 1.00 0.9000000 1.0000000 0.3000000 1.0000000 0.1000000 1.0000000 D 1 1.00 0.3110000 1.0000000 D 1 1.00 0.7630000 1.0000000 D 1 1.00 1.8730000 1.0000000 D 1 1.00 0.1160000 1.0000000 D 2 1.00 0.6000000 1.0000000 0.2000000 1.0000000 F 1 1.00 0.5430000 1.0000000 F 1 1.00 1.3250000 1.0000000 F 1 1.00 0.2940000 1.0000000 F 1 1.00 0.3000000 1.0000000 G 1 1.00 1.0070000 1.0000000 G 1 1.00 0.4590000 1.0000000 G 1 1.00 0.30000 1.0000000 **** ==================================== Ar.log部分 ==================================== AO basis set (Overlap normalization): Atom Ar1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 3.550001718716 0.9506000000D+06 0.2275175807D-04 0.1423000000D+06 0.1769230778D-03 0.3236000000D+05 0.9311677817D-03 0.9145000000D+04 0.3928063036D-02 0.2970000000D+04 0.1420418551D-01 0.1064000000D+04 0.4480098855D-01 0.4108000000D+03 0.1209535035D+00 0.1680000000D+03 0.2603652940D+00 0.7199000000D+02 0.3806534034D+00 0.3167000000D+02 0.2749002247D+00 0.1289000000D+02 0.5186220984D-01 Atom Ar1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 3.550001718716 0.2970000000D+04 -0.6579052432D-04 0.1064000000D+04 -0.8815076586D-03 0.4108000000D+03 -0.6532243164D-02 0.1680000000D+03 -0.3688168372D-01 0.7199000000D+02 -0.1385236786D+00 0.3167000000D+02 -0.2355345788D+00 0.1289000000D+02 0.2809792752D+00 0.5929000000D+01 0.9250458603D+00 Atom Ar1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 3.550001718716 0.2970000000D+04 0.1347482066D-04 0.1064000000D+04 -0.3757203412D-04 0.1680000000D+03 -0.1137835495D-02 0.7199000000D+02 -0.6800587524D-03 0.3167000000D+02 -0.1305137744D-02 0.1289000000D+02 0.6755540216D-02 0.5929000000D+01 -0.2711527151D+00 0.2678000000D+01 -0.7548268468D+00 Atom Ar1 Shell 4 S 3 bf 4 - 4 0.000000000000 0.000000000000 3.550001718716 0.9000000000D+00 0.3738944623D+00 0.3000000000D+00 0.3738944623D+00 0.1000000000D+00 0.3738944623D+00 Atom Ar1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 3.550001718716 0.9416000000D+00 0.1000000000D+01 Atom Ar1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 3.550001718716 0.4239000000D+00 0.1000000000D+01 Atom Ar1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 3.550001718716 0.1714000000D+00 0.1000000000D+01 Atom Ar1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 3.550001718716 0.6100000000D-01 0.1000000000D+01 Atom Ar1 Shell 9 P 7 bf 9 - 11 0.000000000000 0.000000000000 3.550001718716 0.1890000000D+04 0.5177813305D-03 0.4478000000D+03 0.4437671196D-02 0.1446000000D+03 0.2341519979D-01 0.5446000000D+02 0.8759154380D-01 0.2251000000D+02 0.2322448146D+00 0.9774000000D+01 0.4052237698D+00 0.4368000000D+01 0.4107755449D+00 Atom Ar1 Shell 10 P 6 bf 12 - 14 0.000000000000 0.000000000000 3.550001718716 0.1446000000D+03 -0.1024937263D-02 0.5446000000D+02 -0.8032958804D-02 0.2251000000D+02 -0.5207880244D-01 0.9774000000D+01 -0.1324043338D+00 0.4368000000D+01 -0.2613812605D+00 0.1959000000D+01 0.1245755085D+01 Atom Ar1 Shell 11 P 3 bf 15 - 17 0.000000000000 0.000000000000 3.550001718716 0.9000000000D+00 0.3968527639D+00 0.3000000000D+00 0.3968527639D+00 0.1000000000D+00 0.3968527639D+00 Atom Ar1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 3.550001718716 0.8260000000D+00 0.1000000000D+01 Atom Ar1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 3.550001718716 0.3297000000D+00 0.1000000000D+01 Atom Ar1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 3.550001718716 0.1242000000D+00 0.1000000000D+01 Atom Ar1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 3.550001718716 0.4350000000D-01 0.1000000000D+01 Atom Ar1 Shell 16 D 2 bf 30 - 34 0.000000000000 0.000000000000 3.550001718716 0.6000000000D+00 0.5582419970D+00 0.2000000000D+00 0.5582419970D+00 Atom Ar1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 3.550001718716 0.3110000000D+00 0.1000000000D+01 Atom Ar1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 3.550001718716 0.7630000000D+00 0.1000000000D+01 Atom Ar1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 3.550001718716 0.1873000000D+01 0.1000000000D+01 Atom Ar1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 3.550001718716 0.1160000000D+00 0.1000000000D+01 Atom Ar1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 3.550001718716 0.5430000000D+00 0.1000000000D+01 Atom Ar1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 3.550001718716 0.1325000000D+01 0.1000000000D+01 Atom Ar1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 3.550001718716 0.2940000000D+00 0.1000000000D+01 Atom Ar1 Shell 24 F 1 bf 76 - 82 0.000000000000 0.000000000000 3.550001718716 0.3000000000D+00 0.1000000000D+01 Atom Ar1 Shell 25 G 1 bf 83 - 91 0.000000000000 0.000000000000 3.550001718716 0.1007000000D+01 0.1000000000D+01 Atom Ar1 Shell 26 G 1 bf 92 - 100 0.000000000000 0.000000000000 3.550001718716 0.4590000000D+00 0.1000000000D+01 Atom Ar1 Shell 27 G 1 bf 101 - 109 0.000000000000 0.000000000000 3.550001718716 0.3000000000D+00 0.1000000000D+01 Atom Ar2 Shell 28 S 11 bf 110 - 110 0.000000000000 0.000000000000 -3.550001718716 0.9506000000D+06 0.2275175807D-04 0.1423000000D+06 0.1769230778D-03 0.3236000000D+05 0.9311677817D-03 0.9145000000D+04 0.3928063036D-02 0.2970000000D+04 0.1420418551D-01 0.1064000000D+04 0.4480098855D-01 0.4108000000D+03 0.1209535035D+00 0.1680000000D+03 0.2603652940D+00 0.7199000000D+02 0.3806534034D+00 0.3167000000D+02 0.2749002247D+00 0.1289000000D+02 0.5186220984D-01 Atom Ar2 Shell 29 S 8 bf 111 - 111 0.000000000000 0.000000000000 -3.550001718716 0.2970000000D+04 -0.6579052432D-04 0.1064000000D+04 -0.8815076586D-03 0.4108000000D+03 -0.6532243164D-02 0.1680000000D+03 -0.3688168372D-01 0.7199000000D+02 -0.1385236786D+00 0.3167000000D+02 -0.2355345788D+00 0.1289000000D+02 0.2809792752D+00 0.5929000000D+01 0.9250458603D+00 Atom Ar2 Shell 30 S 8 bf 112 - 112 0.000000000000 0.000000000000 -3.550001718716 0.2970000000D+04 0.1347482066D-04 0.1064000000D+04 -0.3757203412D-04 0.1680000000D+03 -0.1137835495D-02 0.7199000000D+02 -0.6800587524D-03 0.3167000000D+02 -0.1305137744D-02 0.1289000000D+02 0.6755540216D-02 0.5929000000D+01 -0.2711527151D+00 0.2678000000D+01 -0.7548268468D+00 Atom Ar2 Shell 31 S 3 bf 113 - 113 0.000000000000 0.000000000000 -3.550001718716 0.9000000000D+00 0.3738944623D+00 0.3000000000D+00 0.3738944623D+00 0.1000000000D+00 0.3738944623D+00 Atom Ar2 Shell 32 S 1 bf 114 - 114 0.000000000000 0.000000000000 -3.550001718716 0.9416000000D+00 0.1000000000D+01 Atom Ar2 Shell 33 S 1 bf 115 - 115 0.000000000000 0.000000000000 -3.550001718716 0.4239000000D+00 0.1000000000D+01 Atom Ar2 Shell 34 S 1 bf 116 - 116 0.000000000000 0.000000000000 -3.550001718716 0.1714000000D+00 0.1000000000D+01 Atom Ar2 Shell 35 S 1 bf 117 - 117 0.000000000000 0.000000000000 -3.550001718716 0.6100000000D-01 0.1000000000D+01 Atom Ar2 Shell 36 P 7 bf 118 - 120 0.000000000000 0.000000000000 -3.550001718716 0.1890000000D+04 0.5177813305D-03 0.4478000000D+03 0.4437671196D-02 0.1446000000D+03 0.2341519979D-01 0.5446000000D+02 0.8759154380D-01 0.2251000000D+02 0.2322448146D+00 0.9774000000D+01 0.4052237698D+00 0.4368000000D+01 0.4107755449D+00 Atom Ar2 Shell 37 P 6 bf 121 - 123 0.000000000000 0.000000000000 -3.550001718716 0.1446000000D+03 -0.1024937263D-02 0.5446000000D+02 -0.8032958804D-02 0.2251000000D+02 -0.5207880244D-01 0.9774000000D+01 -0.1324043338D+00 0.4368000000D+01 -0.2613812605D+00 0.1959000000D+01 0.1245755085D+01 Atom Ar2 Shell 38 P 3 bf 124 - 126 0.000000000000 0.000000000000 -3.550001718716 0.9000000000D+00 0.3968527639D+00 0.3000000000D+00 0.3968527639D+00 0.1000000000D+00 0.3968527639D+00 Atom Ar2 Shell 39 P 1 bf 127 - 129 0.000000000000 0.000000000000 -3.550001718716 0.8260000000D+00 0.1000000000D+01 Atom Ar2 Shell 40 P 1 bf 130 - 132 0.000000000000 0.000000000000 -3.550001718716 0.3297000000D+00 0.1000000000D+01 Atom Ar2 Shell 41 P 1 bf 133 - 135 0.000000000000 0.000000000000 -3.550001718716 0.1242000000D+00 0.1000000000D+01 Atom Ar2 Shell 42 P 1 bf 136 - 138 0.000000000000 0.000000000000 -3.550001718716 0.4350000000D-01 0.1000000000D+01 Atom Ar2 Shell 43 D 2 bf 139 - 143 0.000000000000 0.000000000000 -3.550001718716 0.6000000000D+00 0.5582419970D+00 0.2000000000D+00 0.5582419970D+00 Atom Ar2 Shell 44 D 1 bf 144 - 148 0.000000000000 0.000000000000 -3.550001718716 0.3110000000D+00 0.1000000000D+01 Atom Ar2 Shell 45 D 1 bf 149 - 153 0.000000000000 0.000000000000 -3.550001718716 0.7630000000D+00 0.1000000000D+01 Atom Ar2 Shell 46 D 1 bf 154 - 158 0.000000000000 0.000000000000 -3.550001718716 0.1873000000D+01 0.1000000000D+01 Atom Ar2 Shell 47 D 1 bf 159 - 163 0.000000000000 0.000000000000 -3.550001718716 0.1160000000D+00 0.1000000000D+01 Atom Ar2 Shell 48 F 1 bf 164 - 170 0.000000000000 0.000000000000 -3.550001718716 0.5430000000D+00 0.1000000000D+01 Atom Ar2 Shell 49 F 1 bf 171 - 177 0.000000000000 0.000000000000 -3.550001718716 0.1325000000D+01 0.1000000000D+01 Atom Ar2 Shell 50 F 1 bf 178 - 184 0.000000000000 0.000000000000 -3.550001718716 0.2940000000D+00 0.1000000000D+01 Atom Ar2 Shell 51 F 1 bf 185 - 191 0.000000000000 0.000000000000 -3.550001718716 0.3000000000D+00 0.1000000000D+01 Atom Ar2 Shell 52 G 1 bf 192 - 200 0.000000000000 0.000000000000 -3.550001718716 0.1007000000D+01 0.1000000000D+01 Atom Ar2 Shell 53 G 1 bf 201 - 209 0.000000000000 0.000000000000 -3.550001718716 0.4590000000D+00 0.1000000000D+01 Atom Ar2 Shell 54 G 1 bf 210 - 218 0.000000000000 0.000000000000 -3.550001718716 0.3000000000D+00 0.1000000000D+01 ====================================  QQ截图20131017144743.png |
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