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lifei_dut金虫 (小有名气)
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[交流]
【求助】请问高斯如何计算分子的极化率？
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是否需要关键词？用单点能计算之后，只能得到偶极矩的值。请哪位大侠帮帮忙吧。 先谢过了。 [ Last edited by zzgyb on 2008-6-25 at 10:18 ] |
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2楼2008-06-24 13:48:38
lifei_dut
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3楼2008-06-25 09:54:48
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结果如何查看呢？
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根据大家的帮助，我输入POLAR关键词，计算分子极化率。下面给出的是后面的部分结果。可是最后由两个极化率，并且有好多数值，我应该选择哪一个呢？通常的极化率不是只有一个数值么？请大家帮帮忙啊，小妹先谢过了。 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7383 Y= 1.8718 Z= 0.0083 Tot= 5.0946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3311 YY= -119.2460 ZZ= -105.4608 XY= -14.0760 XZ= 0.0083 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0149 YY= -28.9000 ZZ= -15.1148 XY= -14.0760 XZ= 0.0083 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -130.9292 YYY= -12.5021 ZZZ= -0.0080 XYY= -29.4510 XXY= 17.7456 XXZ= 0.0912 XZZ= -13.9138 YZZ= -4.0786 YYZ= 0.0786 XYZ= -0.0262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2684.1459 YYYY= -1665.5074 ZZZZ= -117.3968 XXXY= -150.7588 XXXZ= 0.1819 YYYX= -55.5763 YYYZ= -0.0699 ZZZX= 0.1415 ZZZY= -0.0041 XXYY= -795.3285 XXZZ= -781.4812 YYZZ= -277.3617 XXYZ= 0.1353 YYXZ= 0.1225 ZZXY= 17.8875 N-N= 1.222472939064D+03 E-N=-4.401036901672D+03 KE= 8.314886555245D+02 Orbital energies and kinetic energies (alpha): 1 2 58 (A)--O -0.27956 2.32091 59 (A)--O -0.27195 1.21441 60 (A)--O -0.26630 2.35848 61 (A)--O -0.26482 1.32176 62 (A)--O -0.23582 1.71735 63 (A)--V -0.11147 1.71349 64 (A)--V -0.06441 1.44757 65 (A)--V -0.02788 1.39323 66 (A)--V -0.01393 1.44610 67 (A)--V -0.00114 0.49225 Total kinetic energy from orbitals= 8.314886555245D+02 Exact polarizability: 403.028 3.479 309.202 -0.015 0.001 118.631 Approx polarizability: 424.839 17.297 380.156 -0.027 0.004 132.800 1\1\GINC-CENT100\SP\RB3LYP\6-31+G(d,p)\C14H8O4\BHT\25-Jun-2008\0\\# RB 3LYP/6-31+G(d,p) polar scrf=(iefpcm,solvent=water) pop=reg scf=tight\\ 1\\0,1\C,0,-2.186793,-0.776139,0.000472\C,0,-3.244307,0.174303,0.00116 4\C,0,-2.97775,1.53706,0.000392\C,0,-1.656401,1.980642,-0.000444\C,0,- 0.599606,1.072637,-0.000729\C,0,0.778113,1.61952,-0.00093\C,0,1.909065 ,0.656151,-0.000254\C,0,3.22454,1.137337,0.000593\C,0,4.296467,0.24836 9,0.001361\C,0,4.059592,-1.131546,0.001156\C,0,2.753615,-1.61675,0.000 134\C,0,1.669234,-0.730452,-0.000526\C,0,0.281744,-1.29179,-0.001637\C ,0,-0.850797,-0.331776,-0.00051\O,0,0.122137,-2.512669,-0.003452\O,0,0 .987187,2.836281,-0.00137\O,0,-4.485382,-0.36624,0.002567\O,0,-2.49871 2,-2.08735,0.001135\H,0,-3.807011,2.244068,0.000732\H,0,-1.433361,3.04 3264,-0.000777\H,0,3.386795,2.21198,0.000707\H,0,5.317119,0.62686,0.00 2132\H,0,4.896444,-1.827809,0.001786\H,0,2.554708,-2.684877,-0.000131\ H,0,-5.183537,0.332945,0.00251\H,0,-3.473297,-2.192006,0.000555\\Versi on=AM64L-G03RevD.01\State=1-A\HF=-839.2962214\RMSD=7.578e-09\Thermal=0 .\Dipole=-1.8641807,0.7364305,0.0032607\Polar=403.0281809,3.4794198,30 9.2019531,-0.0154506,0.0013148,118.6311247\PG=C01 [X(C14H8O4)]\\@ |
4楼2008-06-26 21:19:01
5楼2008-06-27 15:50:41
