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niuyingli

木虫 (小有名气)

应助: 1 (幼儿园)
金币: 3560
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在线: 216.7小时
虫号: 640679
注册: 2008-10-30
性别: GG
专业: 理论和计算化学

[求助] 求助！关于gaussian基函数的问题！AO basis set (Overlap normalization)

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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