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【转帖】MS中原子对前线轨道贡献的计算实例 已有17人参与
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MS作量子化学计算，和GS一样，可以计算所有原子的轨道系数 因为要用到编辑输入文件，使用关键字，所以好多人不知道 在你的输入文件里任意一行加入 print eigenvectors 然后就可以在输出文件里，就可以看到 all the MO coefficients To do this you need first to "save files" from the DMol3 or Castep calculation dialog, then edit the input file and finally use "run files." 看看这些轨道系数，找到你的HOMO和LUMO，就知道每一个原子对前线轨道的贡献了 对Castep只适合计算分子，不适合计算晶体。因为晶体的计算是固体物理的能带理论。 举一个简单例子： 比如利用Dmol计算水分子，想看一看每个原子对前线对前线轨道计算 1、建立水分子模型 2、打开Dmol计算对话框，设置计算，你要计算的那些性能都选上 3、点击Run运行，这是就会产生一个input文件，然后停止运行即可 4、打开input文件，在里面# Print options这一行下面（实际上任意一行都可以）写上print eigenvectors，然后保存文件 5、让input文件至于当前对话框，打开Dmol计算对话框，点击Files，然后Run File 6、查看你的outmol文件，里面就有所有原子的轨道组合系数，你就可以看出每个原子对分子轨道的贡献。找到你的HOMO、LUMO，就可以看出你的每个原子对前线轨道的贡献。 对Dmol3分子轨道计算做点补充说明，最近中国科学B化学刊登了一篇关于PbCNN结构的文章，改论文通过QM计算表明在Pb－C之间存在triple bond。我们以这个例子为研究对象，采用Dmol3这个功能进行了计算，泛函采用BLYP形式，波函数机组采用DNP，即Double numerical basis＋plarized basis，数值计算精度为fine。计算过程为了反应波函数具体组合分成，输入print eigenvectors 关键词 最后得到如下计算结果： Symmetry group of the molecule: c*v Carbon nbas= 1, z= 6, nrfn= 7, rcut= 9.45, e_ref= -0.042518 Ha rcore= 0.00 zval= 6.00 6.00 n=1 L=0 occ= 2.00 e= -10.059732Ha -273.7394eV n=2 L=0 occ= 2.00 e= -0.497867Ha -13.5477eV n=2 L=1 occ= 2.00 e= -0.190572Ha -5.1857eV n=2 L=0 occ= 0.00 e= -1.480347Ha -40.2823eV n=2 L=1 occ= 0.00 e= -1.169346Ha -31.8195eV n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV n=3 L=2 occ= 0.00 e= -1.388876Ha -37.7932eV eliminated Nitrogen nbas= 2, z= 7, nrfn= 7, rcut= 9.45, e_ref= -0.107073 Ha rcore= 0.00 zval= 7.00 7.00 n=1 L=0 occ= 2.00 e= -14.152027Ha -385.0964eV n=2 L=0 occ= 2.00 e= -0.676218Ha -18.4008eV n=2 L=1 occ= 3.00 e= -0.258966Ha -7.0468eV n=2 L=0 occ= 0.00 e= -1.801528Ha -49.0221eV n=2 L=1 occ= 0.00 e= -1.380332Ha -37.5608eV n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV n=3 L=2 occ= 0.00 e= -1.388876Ha -37.7932eV eliminated Lead nbas= 3, z= 82, nrfn= 18, rcut= 9.45, e_ref= -0.022553 Ha rcore= 0.00 zval= 82.00 82.00 n=1 L=0 occ= 2.00 e= -2903.263585Ha -79001.8554eV n=2 L=0 occ= 2.00 e= -489.120791Ha -13309.6596eV n=2 L=1 occ= 6.00 e= -471.031618Ha -12817.4279eV n=3 L=0 occ= 2.00 e= -116.566037Ha -3171.9246eV n=3 L=1 occ= 6.00 e= -107.955115Ha -2937.6094eV n=3 L=2 occ=10.00 e= -91.875290Ha -2500.0549eV n=4 L=0 occ= 2.00 e= -25.764798Ha -701.0961eV n=4 L=1 occ= 6.00 e= -21.985690Ha -598.2613eV n=4 L=2 occ=10.00 e= -15.007279Ha -408.3690eV n=4 L=3 occ=14.00 e= -5.554004Ha -151.1322eV n=5 L=0 occ= 2.00 e= -4.180772Ha -113.7646eV n=5 L=1 occ= 6.00 e= -2.914053Ha -79.2954eV n=5 L=2 occ=10.00 e= -0.874176Ha -23.7876eV n=6 L=0 occ= 2.00 e= -0.331833Ha -9.0296eV n=6 L=1 occ= 2.00 e= -0.117000Ha -3.1837eV n=6 L=0 occ= 0.00 e= -0.882962Ha -24.0266eV n=6 L=1 occ= 0.00 e= -0.626853Ha -17.0575eV n=6 L=2 occ= 0.00 e= -0.303391Ha -8.2557eV Point group symmetry c4v symmetry orbital prototypes generated (SYMDEC) Symmetry orbitals c4v ! nsym ihmi icax nfmt ipr n norb representation 1 36 a1.1 2 8 b1.1 3 8 b2.1 4 21 e.1 5 21 e.2 total number of valence orbitals: 94 PbCNN分子结构为直线型，属于Cv类型，但DMOL3不能处理某些特殊点群，因此对于这个分子结构DMOL3按照C4v处理的。上面信息可以看到。 我们机组采用的是all electrons，即所有原子轨道群等价处理，机组信息在DMOL3输出文件里面已经写的很清楚了，如给出了主量子数n，角动量子数l以及轨道本征能量，由于是采用DN机组，因此2s轨道有两个，即n＝2，l＝0出现两次，同理其他轨道，其次是还有极化机组如2p增加d成分，3d增加4f的成分以改善轨道的各向异性。 通过C4v的点群分析，得到PBCNN分子分子轨道的不可约表示类型和数目，如36个A1，8个B1和21个E类型。 |
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eigenvalue -0.270 -0.004 0.108 0.157 0.201 0.317 0.366 0.396 0.625 0.975 occupation 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Pb 1 1s 0 -0.000215 -0.000469 -0.001576 -0.001648 -0.000736 0.000471 0.000195 -0.001518 -0.000123 -0.000007 Pb 1 2s 0 -0.001343 -0.002921 -0.009816 -0.010262 -0.004580 0.002936 0.001222 -0.009453 -0.000767 -0.000051 Pb 1 3s 0 -0.004603 -0.009983 -0.033422 -0.034952 -0.015579 0.010076 0.004257 -0.032192 -0.002588 -0.000260 Pb 1 4s 0 -0.014356 -0.030775 -0.101286 -0.106063 -0.047028 0.031604 0.014177 -0.097630 -0.007557 -0.001949 Pb 1 5s 0 -0.053607 -0.108098 -0.325695 -0.343326 -0.148219 0.119304 0.066930 -0.315171 -0.019664 -0.024605 Pb 1 6s 0 -0.806382 -0.509000 -0.869983 -0.977856 -0.395221 0.560995 0.507337 -0.830296 0.126602 -0.285567 Pb 1 6s 0 0.038823 0.038624 0.991745 -0.189978 0.297281 -0.300952 -0.555163 0.005648 -0.473471 0.299077 Pb 1 2p 0 -0.000071 -0.000135 -0.000350 -0.000375 -0.000151 0.000172 0.000122 -0.000340 -0.000001 -0.000084 Pb 1 3p 0 -0.000689 -0.001298 -0.003363 -0.003604 -0.001447 0.001663 0.001191 -0.003268 -0.000005 -0.000819 Pb 1 4p 0 -0.005124 -0.009512 -0.024082 -0.025863 -0.010279 0.012312 0.009034 -0.023471 -0.000018 -0.006256 Pb 1 5p 0 -0.048177 -0.083307 -0.183787 -0.199123 -0.075514 0.113068 0.092260 -0.181354 0.001865 -0.064170 Pb 1 6p 0 0.391035 -1.064457 -0.750253 -0.936443 -0.357132 0.828233 0.889180 -0.703783 0.348183 -0.532266 Pb 1 6p 0 0.053570 0.175959 0.351846 0.543916 -0.645261 0.106339 -0.424835 -0.404975 -0.605047 0.252786 Pb 1 3d 0 -0.000059 -0.000094 -0.000183 -0.000197 -0.000063 0.000144 0.000122 -0.000184 -0.000011 -0.000089 Pb 1 4d 0 -0.001466 -0.002321 -0.004303 -0.004633 -0.001456 0.003569 0.003067 -0.004354 -0.000304 -0.002234 Pb 1 5d 0 -0.095778 -0.103413 -0.119796 -0.138088 -0.031641 0.149072 0.142711 -0.128392 -0.004681 -0.091288 Pb 1 6d 0 0.045886 0.328729 -0.289155 -0.872217 -0.248767 0.873245 0.961330 -0.231146 0.381793 -0.421805 Pb 1 4f 0 -0.000907 -0.001134 -0.001537 -0.001624 -0.000225 0.001996 0.001848 -0.001737 -0.000653 -0.001218 C 2 1s 0 0.008591 0.048923 -0.058307 -0.034712 -0.073554 -0.352634 -0.242651 -0.236120 -0.032242 -0.025205 C 2 2s 0 0.446198 0.705086 -0.280494 0.064096 -0.064019 -2.089162 -1.453099 -1.252611 -0.514293 0.145096 C 2 2s 0 -0.027908 -0.101434 0.146324 0.064646 0.181109 0.583288 0.571529 0.319575 0.547921 -0.858142 C 2 2p 0 -0.308533 -0.358563 -1.243363 -1.104227 -0.333702 0.141496 0.017171 -1.855548 -0.730173 -0.217615 C 2 2p 0 -0.024444 0.093319 0.878143 0.890307 0.529816 0.105536 0.338579 0.703795 0.225262 -0.638990 C 2 3d 0 -0.007692 -0.022885 0.021864 -0.021971 -0.066244 -0.012955 -0.041213 -0.009210 0.158899 0.061964 N 3 1s 0 -0.008000 -0.017928 0.167258 0.074014 -0.083873 -0.186240 0.258968 0.188886 0.062183 0.017023 N 3 2s 0 -0.146461 -0.223740 1.062126 0.350673 -0.763468 -1.048249 1.400595 1.418059 0.328613 0.067169 N 3 2s 0 0.005407 0.011504 -0.323729 -0.130977 0.155112 0.418059 -0.304558 -0.290916 -0.033112 -0.079261 N 3 2p 0 0.113150 -0.032620 -0.786342 -0.964253 -0.707165 -1.368678 0.223497 -1.133403 0.045129 -1.138736 N 3 2p 0 0.048966 0.138684 0.483524 0.734151 0.624687 0.843271 -0.023952 1.044047 -0.952418 0.388803 N 3 3d 0 0.002201 0.016132 0.031883 0.062304 0.088235 -0.026607 0.124767 -0.142504 0.032375 0.027471 N 4 1s 0 0.002041 0.027746 0.085843 0.160534 0.174526 0.287620 -0.099363 0.176019 -0.074664 0.087975 N 4 2s 0 -0.008159 0.198331 0.532658 1.035563 1.188121 1.807736 -0.677800 0.861318 -0.226987 0.395122 N 4 2s 0 -0.003071 -0.052581 -0.171657 -0.281936 -0.271890 -0.541472 0.394684 -0.333170 -0.064618 0.450285 N 4 2p 0 -0.111070 -0.139437 -0.041759 -0.366807 -0.664352 -0.938490 0.693687 0.211572 -0.438938 -0.051119 N 4 2p 0 -0.004360 0.025276 0.050436 0.180698 0.297580 0.948081 -0.839838 0.455074 0.097901 -0.721704 N 4 3d 0 0.005728 0.004314 0.010720 0.019933 0.008659 0.027904 0.019500 0.116874 -0.169805 -0.036178 eigenvalue 1.157 1.535 1.829 2.198 2.546 4.028 occupation 0.00 0.00 0.00 0.00 0.00 0.00 Pb 1 1s 0 -0.006325 0.001014 -0.000776 0.002138 -0.000140 -0.001179 Pb 1 2s 0 -0.039382 0.006305 -0.004840 0.013316 -0.000866 -0.007331 Pb 1 3s 0 -0.134131 0.021294 -0.016587 0.045444 -0.002848 -0.024833 Pb 1 4s 0 -0.406974 0.062244 -0.051670 0.139126 -0.007294 -0.073544 Pb 1 5s 0 -1.311311 0.165372 -0.184570 0.467608 -0.003304 -0.209828 Pb 1 6s 0 -3.500289 0.073364 -0.556385 1.290089 0.077565 -0.373648 Pb 1 6s 0 1.064711 0.283568 0.109339 -0.314328 -0.011467 0.026767 Pb 1 2p 0 -0.001460 0.000067 -0.000274 0.000564 0.000055 -0.000157 Pb 1 3p 0 -0.014018 0.000624 -0.002643 0.005434 0.000541 -0.001486 Pb 1 4p 0 -0.100236 0.003762 -0.019213 0.039488 0.004405 -0.009947 Pb 1 5p 0 -0.751178 0.000583 -0.154202 0.317725 0.051694 -0.050188 Pb 1 6p 0 -3.052634 -0.388059 -0.576638 1.208182 0.197580 -0.086956 Pb 1 6p 0 0.362843 0.275750 -0.057555 -0.018507 0.037098 -0.014329 Pb 1 3d 0 -0.000748 -0.000058 -0.000218 0.000373 0.000104 0.000007 Pb 1 4d 0 -0.017360 -0.001583 -0.005166 0.008996 0.002699 0.000456 Pb 1 5d 0 -0.417660 -0.083415 -0.132382 0.249614 0.090683 0.044524 Pb 1 6d 0 -1.140056 -0.447036 -0.276269 0.497131 0.147950 0.109642 Pb 1 4f 0 -0.004627 -0.001130 -0.002012 0.004383 0.002130 0.001472 C 2 1s 0 -0.006326 0.791762 0.998959 0.076767 -0.273222 -0.808528 C 2 2s 0 0.614608 4.424625 5.237719 -0.121531 -1.636295 -3.795518 C 2 2s 0 -1.403464 -2.187276 -2.209993 0.509685 0.752262 0.839596 C 2 2p 0 -3.631828 2.187264 0.997602 1.097136 -0.831246 -2.667038 C 2 2p 0 3.068524 -1.423092 -0.057666 -0.892039 0.349331 0.773009 C 2 3d 0 -0.209194 0.135255 0.101068 -0.928796 -0.716920 -0.792000 N 3 1s 0 0.299066 -0.779692 0.368579 0.235064 -0.228415 0.996024 N 3 2s 0 1.810774 -4.851545 2.073946 0.799072 -0.983441 6.062178 N 3 2s 0 -1.106930 3.417787 -1.050156 0.409484 0.120782 -2.968144 N 3 2p 0 -1.611173 1.373277 5.310225 0.886721 -1.989026 -0.539507 N 3 2p 0 1.141438 -1.185296 -4.554766 -0.895830 0.436511 0.528195 N 3 3d 0 -0.097863 0.151386 0.107439 -0.320644 -0.024596 1.887728 N 4 1s 0 0.226233 0.087949 -1.085947 -0.160292 0.313070 -0.525249 N 4 2s 0 1.444794 0.616939 -6.325963 -1.204328 2.080677 -2.545967 N 4 2s 0 -1.179419 -0.554126 3.749126 0.973805 -1.250613 0.609137 N 4 2p 0 -0.503002 -0.659461 2.160974 0.615980 -1.392883 1.730846 N 4 2p 0 0.268474 0.708498 -1.077237 -0.511509 0.742518 -0.373331 N 4 3d 0 -0.129939 0.092432 0.024795 -0.615399 1.147032 -0.608347 由于PbCNN没有磁性，因此alfa和beta的eigenvectors完全一样，分析的时候只要看一个通道就可以了。 |
6楼2009-11-18 09:56:34
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计算过程中只计算了PbCNN的前沿分子轨道，即LUMIO和HUMO附近的轨道，计算采用开层机组，即自旋不同去向的电子完全分开处理。这样子输出的eigenvectors总共有两组，在DMOL3里面按照alfa和beta称呼；如： Alpha orbitals, symmetry block 1 a1.1 Degeneracy: 1 Size: 36 eigenvalue -2903.291 -489.148 -471.059 -116.594 -107.982 -91.903 -25.794 -22.013 -15.035 -14.115 occupation 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Pb 1 1s 0 1.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Pb 1 2s 0 0.000000 1.000000 -0.000026 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000003 Pb 1 3s 0 0.000000 0.000000 0.000000 -1.000000 0.000046 0.000034 0.000003 0.000003 -0.000004 -0.000010 Pb 1 4s 0 0.000000 0.000000 0.000000 -0.000002 -0.000003 -0.000002 -0.999998 0.000575 -0.000198 -0.000031 Pb 1 5s 0 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 -0.000007 -0.000063 0.000073 -0.000097 Pb 1 6s 0 0.000000 0.000001 0.000000 0.000001 0.000000 0.000000 0.000020 0.000014 0.000012 -0.000232 Pb 1 6s 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000008 -0.000016 0.000042 Pb 1 2p 0 0.000000 0.000026 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Pb 1 3p 0 0.000000 0.000000 0.000000 -0.000046 -1.000000 0.000001 0.000003 0.000000 0.000002 -0.000001 Pb 1 4p 0 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000002 -0.000574 -1.000000 0.000202 -0.000007 Pb 1 5p 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000034 0.000006 -0.000091 -0.000049 Pb 1 6p 0 0.000000 0.000001 0.000000 0.000001 0.000000 0.000000 0.000022 0.000003 0.000035 -0.000169 Pb 1 6p 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000010 -0.000004 0.000013 -0.000006 Pb 1 3d 0 0.000000 -0.000001 0.000000 0.000034 0.000001 1.000000 -0.000002 0.000002 0.000001 0.000000 Pb 1 4d 0 0.000000 0.000000 0.000000 0.000005 -0.000002 0.000001 0.000200 -0.000202 -1.000000 -0.000001 Pb 1 5d 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000012 -0.000031 0.000000 -0.000025 Pb 1 6d 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000012 0.000011 -0.000048 Pb 1 4f 0 0.000000 0.000000 0.000000 0.000002 0.000006 0.000002 0.000028 0.000106 -0.000170 0.000000 C 2 1s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000001 -0.000004 0.000012 C 2 2s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000007 -0.000023 0.000001 C 2 2s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 0.000003 0.000013 0.000164 C 2 2p 0 -0.000001 0.000001 0.000000 0.000001 0.000000 0.000000 0.000019 -0.000001 0.000019 -0.000237 C 2 2p 0 0.000000 -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000014 0.000001 -0.000014 0.000381 C 2 3d 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000002 -0.000001 0.000043 N 3 1s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000001 -1.000004 N 3 2s 0 0.000000 -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000012 0.000004 -0.000008 -0.000642 N 3 2s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000002 0.000004 -0.000447 N 3 2p 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000004 0.000002 -0.000002 -0.000417 N 3 2p 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000004 -0.000002 0.000002 0.000032 N 3 3d 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000615 N 4 1s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000001 -0.004524 N 4 2s 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000005 -0.000004 0.000003 0.000489 N 4 2s 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000002 0.000002 -0.000001 -0.000049 N 4 2p 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000002 -0.000001 -0.000287 N 4 2p 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000016 N 4 3d 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 eigenvalue -14.049 -9.935 -5.582 -4.211 -2.941 -0.981 -0.909 -0.751 -0.443 -0.373 occupation 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Pb 1 1s 0 -0.000001 0.000000 0.000000 0.000000 0.000001 -0.000033 -0.000014 -0.000070 -0.000175 0.000065 Pb 1 2s 0 -0.000005 -0.000002 0.000001 -0.000001 0.000005 -0.000207 -0.000085 -0.000437 -0.001090 0.000402 Pb 1 3s 0 -0.000016 -0.000006 0.000005 -0.000003 0.000017 -0.000704 -0.000297 -0.001495 -0.003745 0.001371 Pb 1 4s 0 -0.000048 -0.000020 0.000036 0.000006 0.000008 -0.002138 -0.000956 -0.004613 -0.011813 0.004180 Pb 1 5s 0 -0.000150 -0.000074 -0.000056 -0.999991 -0.006868 -0.007073 -0.003108 -0.016648 -0.046660 0.013934 Pb 1 6s 0 -0.000313 -0.000166 0.000065 -0.000131 0.001004 -0.013979 -0.001240 -0.002760 0.556752 -0.176979 Pb 1 6s 0 0.000000 -0.000027 0.000014 -0.000028 0.000595 0.006438 0.002079 0.008658 0.047226 -0.016844 Pb 1 2p 0 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000007 -0.000019 -0.000065 0.000016 |
2楼2009-11-18 09:52:59
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Pb 1 3p 0 -0.000001 -0.000001 0.000007 -0.000001 0.000000 -0.000070 -0.000066 -0.000184 -0.000635 0.000152 Pb 1 4p 0 -0.000010 -0.000008 0.000108 0.000063 0.000006 -0.000506 -0.000540 -0.001356 -0.004753 0.001105 Pb 1 5p 0 -0.000070 -0.000065 -0.000313 -0.006959 0.999899 -0.004483 -0.010067 -0.012952 -0.048206 0.009334 Pb 1 6p 0 -0.000167 -0.000123 0.000051 -0.000089 -0.000015 -0.011888 0.002604 -0.005100 0.114560 0.013067 Pb 1 6p 0 -0.000079 -0.000095 0.000051 -0.000048 0.000096 0.004414 0.006003 0.004380 0.053163 -0.012463 Pb 1 3d 0 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000004 -0.000007 -0.000013 -0.000060 0.000010 Pb 1 4d 0 -0.000002 -0.000003 -0.000169 -0.000064 -0.000101 -0.000089 -0.000199 -0.000339 -0.001522 0.000251 Pb 1 5d 0 -0.000025 -0.000052 0.000358 0.001275 0.004233 0.018240 0.987400 -0.062027 -0.119149 0.011756 Pb 1 6d 0 0.000001 -0.000010 -0.000072 -0.000200 -0.000449 -0.004661 -0.002852 -0.001816 0.004956 0.010180 Pb 1 4f 0 0.000000 -0.000001 1.000000 -0.000082 0.000317 -0.000046 -0.000506 -0.000176 -0.001011 0.000137 C 2 1s 0 0.000018 1.000604 0.000002 0.000070 -0.000370 -0.025865 -0.005991 -0.031694 0.002655 0.015746 C 2 2s 0 0.000170 0.003736 0.000051 -0.000350 0.001802 0.078289 0.067898 0.463982 0.492064 0.158145 C 2 2s 0 -0.000195 -0.000630 -0.000012 -0.000009 0.000059 0.020385 0.003234 0.014639 -0.028738 -0.023129 C 2 2p 0 -0.000740 0.002131 0.000096 0.000060 -0.000413 0.046109 -0.035041 0.195024 -0.316178 0.173721 C 2 2p 0 0.000420 0.000534 -0.000085 0.000198 -0.001202 0.042013 -0.012167 0.095339 -0.068414 -0.002376 C 2 3d 0 -0.000198 0.000877 -0.000002 -0.000216 0.000697 0.011237 0.008082 0.031459 0.002267 0.005989 N 3 1s 0 0.005386 -0.000568 -0.000019 0.000027 -0.000223 -0.042286 0.000538 -0.003266 -0.006373 -0.004531 N 3 2s 0 0.003421 -0.002180 -0.000116 0.000140 -0.001258 0.587172 -0.011543 0.332116 -0.247314 -0.254602 N 3 2s 0 -0.001346 0.000928 0.000061 -0.000048 0.000574 0.045681 -0.000714 0.002088 0.004379 -0.001417 N 3 2p 0 0.002045 0.002080 -0.000013 -0.000190 0.000016 0.108831 -0.010677 -0.382817 0.101251 -0.175834 N 3 2p 0 -0.001196 -0.001530 0.000018 0.000111 0.000133 0.073837 -0.007473 -0.182701 0.010477 -0.148599 N 3 3d 0 0.000743 -0.000441 -0.000004 0.000036 -0.000125 0.034496 -0.001339 0.005245 -0.000596 0.003109 N 4 1s 0 -1.000586 -0.000127 0.000008 0.000020 0.000078 -0.032842 0.000895 0.002727 0.003682 0.012667 N 4 2s 0 -0.003599 -0.000768 0.000041 0.000134 0.000383 0.441825 -0.023415 -0.427616 0.204500 0.663171 N 4 2s 0 0.001204 0.000473 -0.000014 -0.000094 -0.000112 0.026813 0.000336 0.011988 -0.006973 -0.027607 N 4 2p 0 0.002696 -0.000127 -0.000018 -0.000043 -0.000200 -0.215594 0.009983 0.134412 0.066942 0.587990 N 4 2p 0 0.000423 0.000074 0.000007 0.000043 0.000070 -0.065708 0.002292 0.029605 0.003938 0.042314 N 4 3d 0 -0.000677 0.000145 0.000002 0.000002 0.000040 0.028367 -0.001120 -0.014216 -0.004585 -0.037661 eigenvalue -0.270 -0.004 0.108 0.157 0.201 0.317 0.366 0.396 0.625 0.975 occupation 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Pb 1 1s 0 -0.000215 -0.000469 -0.001576 -0.001648 -0.000736 0.000471 0.000195 -0.001518 -0.000123 -0.000007 Pb 1 2s 0 -0.001343 -0.002921 -0.009816 -0.010262 -0.004580 0.002936 0.001222 -0.009453 -0.000767 -0.000051 Pb 1 3s 0 -0.004603 -0.009983 -0.033422 -0.034952 -0.015579 0.010076 0.004257 -0.032192 -0.002588 -0.000260 Pb 1 4s 0 -0.014356 -0.030775 -0.101287 -0.106062 -0.047028 0.031604 0.014177 -0.097630 -0.007557 -0.001949 Pb 1 5s 0 -0.053607 -0.108098 -0.325695 -0.343325 -0.148218 0.119304 0.066931 -0.315171 -0.019664 -0.024605 Pb 1 6s 0 -0.806382 -0.509000 -0.869985 -0.977854 -0.395219 0.560994 0.507338 -0.830297 0.126602 -0.285567 Pb 1 6s 0 0.038823 0.038624 0.991744 -0.189980 0.297281 -0.300951 -0.555163 0.005647 -0.473471 0.299077 Pb 1 2p 0 -0.000071 -0.000135 -0.000350 -0.000375 -0.000151 0.000172 0.000122 -0.000340 -0.000001 -0.000084 Pb 1 3p 0 -0.000689 -0.001298 -0.003363 -0.003604 -0.001447 0.001663 0.001191 -0.003268 -0.000005 -0.000819 Pb 1 4p 0 -0.005124 -0.009512 -0.024082 -0.025862 -0.010279 0.012312 0.009034 -0.023471 -0.000018 -0.006256 Pb 1 5p 0 -0.048177 -0.083307 -0.183788 -0.199123 -0.075514 0.113068 0.092261 -0.181354 0.001865 -0.064170 Pb 1 6p 0 0.391035 -1.064457 -0.750256 -0.936441 -0.357130 0.828232 0.889182 -0.703783 0.348183 -0.532266 Pb 1 6p 0 0.053570 0.175959 0.351847 0.543914 -0.645262 0.106339 -0.424835 -0.404975 -0.605047 0.252786 Pb 1 3d 0 -0.000059 -0.000094 -0.000183 -0.000197 -0.000063 0.000144 0.000122 -0.000184 -0.000011 -0.000089 Pb 1 4d 0 -0.001466 -0.002321 -0.004303 -0.004633 -0.001456 0.003569 0.003067 -0.004354 -0.000304 -0.002234 Pb 1 5d 0 -0.095778 -0.103413 -0.119796 -0.138088 -0.031641 0.149072 0.142711 -0.128392 -0.004681 -0.091288 Pb 1 6d 0 0.045885 0.328729 -0.289157 -0.872216 -0.248766 0.873244 0.961331 -0.231146 0.381793 -0.421805 Pb 1 4f 0 -0.000907 -0.001134 -0.001537 -0.001624 -0.000225 0.001996 0.001849 -0.001737 -0.000653 -0.001218 C 2 1s 0 0.008591 0.048923 -0.058307 -0.034712 -0.073554 -0.352634 -0.242651 -0.236120 -0.032242 -0.025204 C 2 2s 0 0.446198 0.705086 -0.280494 0.064095 -0.064020 -2.089160 -1.453100 -1.252611 -0.514293 0.145097 C 2 2s 0 -0.027908 -0.101433 0.146324 0.064646 0.181109 0.583287 0.571529 0.319575 0.547921 -0.858142 C 2 2p 0 -0.308533 -0.358562 -1.243367 -1.104223 -0.333700 0.141495 0.017172 -1.855548 -0.730173 -0.217615 C 2 2p 0 -0.024444 0.093319 0.878145 0.890305 0.529815 0.105535 0.338578 0.703796 0.225262 -0.638990 C 2 3d 0 -0.007692 -0.022885 0.021864 -0.021971 -0.066244 -0.012955 -0.041213 -0.009210 0.158899 0.061965 N 3 1s 0 -0.008000 -0.017928 0.167259 0.074013 -0.083873 -0.186240 0.258968 0.188887 0.062183 0.017023 N 3 2s 0 -0.146461 -0.223741 1.062128 0.350670 -0.763469 -1.048249 1.400593 1.418060 0.328613 0.067170 N 3 2s 0 0.005407 0.011504 -0.323729 -0.130976 0.155113 0.418059 -0.304557 -0.290916 -0.033112 -0.079261 N 3 2p 0 0.113150 -0.032620 -0.786344 -0.964252 -0.707164 -1.368678 0.223496 -1.133403 0.045128 -1.138735 N 3 2p 0 0.048966 0.138684 0.483526 0.734150 0.624686 0.843271 -0.023952 1.044047 -0.952418 0.388802 N 3 3d 0 0.002201 0.016132 0.031883 0.062304 0.088235 -0.026608 0.124767 -0.142504 0.032375 0.027471 N 4 1s 0 0.002041 0.027746 0.085843 0.160534 0.174526 0.287620 -0.099363 0.176019 -0.074664 0.087975 N 4 2s 0 -0.008159 0.198331 0.532661 1.035563 1.188120 1.807735 -0.677799 0.861317 -0.226987 0.395121 N 4 2s 0 -0.003071 -0.052580 -0.171658 -0.281936 -0.271890 -0.541472 0.394683 -0.333169 -0.064618 0.450286 N 4 2p 0 -0.111070 -0.139437 -0.041760 -0.366808 -0.664352 -0.938490 0.693686 0.211573 -0.438938 -0.051118 N 4 2p 0 -0.004360 0.025276 0.050436 0.180699 0.297579 0.948081 -0.839837 0.455073 0.097901 -0.721704 N 4 3d 0 0.005728 0.004314 0.010720 0.019933 0.008659 0.027904 0.019500 0.116874 -0.169805 -0.036178 |
3楼2009-11-18 09:53:18
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eigenvalue 1.157 1.535 1.829 2.198 2.546 4.028 occupation 0.00 0.00 0.00 0.00 0.00 0.00 Pb 1 1s 0 -0.006325 0.001014 -0.000776 0.002138 -0.000140 -0.001179 Pb 1 2s 0 -0.039382 0.006305 -0.004840 0.013316 -0.000866 -0.007331 Pb 1 3s 0 -0.134131 0.021294 -0.016587 0.045444 -0.002848 -0.024833 Pb 1 4s 0 -0.406974 0.062244 -0.051670 0.139126 -0.007294 -0.073544 Pb 1 5s 0 -1.311311 0.165373 -0.184570 0.467608 -0.003304 -0.209828 Pb 1 6s 0 -3.500289 0.073364 -0.556386 1.290089 0.077565 -0.373648 Pb 1 6s 0 1.064711 0.283568 0.109339 -0.314328 -0.011467 0.026767 Pb 1 2p 0 -0.001460 0.000067 -0.000274 0.000564 0.000055 -0.000157 Pb 1 3p 0 -0.014018 0.000624 -0.002643 0.005434 0.000541 -0.001486 Pb 1 4p 0 -0.100236 0.003763 -0.019213 0.039488 0.004405 -0.009947 Pb 1 5p 0 -0.751178 0.000583 -0.154202 0.317725 0.051694 -0.050188 Pb 1 6p 0 -3.052634 -0.388058 -0.576638 1.208182 0.197580 -0.086956 Pb 1 6p 0 0.362843 0.275750 -0.057555 -0.018507 0.037098 -0.014329 Pb 1 3d 0 -0.000748 -0.000058 -0.000218 0.000373 0.000104 0.000007 Pb 1 4d 0 -0.017360 -0.001583 -0.005166 0.008996 0.002699 0.000456 Pb 1 5d 0 -0.417660 -0.083415 -0.132382 0.249614 0.090683 0.044524 Pb 1 6d 0 -1.140056 -0.447036 -0.276269 0.497131 0.147950 0.109642 Pb 1 4f 0 -0.004627 -0.001130 -0.002012 0.004383 0.002130 0.001472 C 2 1s 0 -0.006326 0.791762 0.998959 0.076767 -0.273222 -0.808528 C 2 2s 0 0.614608 4.424624 5.237719 -0.121532 -1.636295 -3.795518 C 2 2s 0 -1.403464 -2.187275 -2.209993 0.509685 0.752262 0.839596 C 2 2p 0 -3.631827 2.187264 0.997602 1.097136 -0.831246 -2.667038 C 2 2p 0 3.068524 -1.423093 -0.057666 -0.892039 0.349331 0.773009 C 2 3d 0 -0.209194 0.135255 0.101068 -0.928796 -0.716920 -0.792000 N 3 1s 0 0.299065 -0.779693 0.368579 0.235064 -0.228414 0.996024 N 3 2s 0 1.810772 -4.851546 2.073946 0.799072 -0.983440 6.062178 N 3 2s 0 -1.106929 3.417787 -1.050156 0.409484 0.120782 -2.968144 N 3 2p 0 -1.611174 1.373277 5.310226 0.886720 -1.989025 -0.539507 N 3 2p 0 1.141439 -1.185296 -4.554767 -0.895829 0.436510 0.528195 N 3 3d 0 -0.097863 0.151386 0.107439 -0.320644 -0.024596 1.887728 N 4 1s 0 0.226233 0.087949 -1.085947 -0.160292 0.313070 -0.525249 N 4 2s 0 1.444795 0.616939 -6.325964 -1.204327 2.080676 -2.545967 N 4 2s 0 -1.179420 -0.554126 3.749126 0.973804 -1.250612 0.609137 N 4 2p 0 -0.503003 -0.659461 2.160975 0.615980 -1.392882 1.730846 N 4 2p 0 0.268475 0.708499 -1.077237 -0.511508 0.742517 -0.373331 N 4 3d 0 -0.129939 0.092432 0.024794 -0.615399 1.147032 -0.608347 这个是属于A1的36个分子轨道组成的36×36的矩阵，属于alfa自旋通道； beta如下： Beta orbitals, symmetry block 1 a1.1 Degeneracy: 1 Size: 36 eigenvalue -2903.291 -489.148 -471.059 -116.594 -107.982 -91.903 -25.794 -22.013 -15.035 -14.115 occupation 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Pb 1 1s 0 1.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Pb 1 2s 0 0.000000 1.000000 -0.000026 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000003 Pb 1 3s 0 0.000000 0.000000 0.000000 -1.000000 0.000046 0.000034 0.000003 0.000003 -0.000004 -0.000010 Pb 1 4s 0 0.000000 0.000000 0.000000 -0.000002 -0.000003 -0.000002 -0.999998 0.000575 -0.000198 -0.000031 Pb 1 5s 0 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 -0.000007 -0.000063 0.000073 -0.000097 Pb 1 6s 0 0.000000 0.000001 0.000000 0.000001 0.000000 0.000000 0.000020 0.000014 0.000012 -0.000232 Pb 1 6s 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000008 -0.000016 0.000042 Pb 1 2p 0 0.000000 0.000026 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Pb 1 3p 0 0.000000 0.000000 0.000000 -0.000046 -1.000000 0.000001 0.000003 0.000000 0.000002 -0.000001 Pb 1 4p 0 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000002 -0.000574 -1.000000 0.000202 -0.000007 Pb 1 5p 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000034 0.000006 -0.000091 -0.000049 Pb 1 6p 0 0.000000 0.000001 0.000000 0.000001 0.000000 0.000000 0.000022 0.000003 0.000035 -0.000169 Pb 1 6p 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000010 -0.000004 0.000013 -0.000006 Pb 1 3d 0 0.000000 -0.000001 0.000000 0.000034 0.000001 1.000000 -0.000002 0.000002 0.000001 0.000000 Pb 1 4d 0 0.000000 0.000000 0.000000 0.000005 -0.000002 0.000001 0.000200 -0.000202 -1.000000 -0.000001 Pb 1 5d 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000012 -0.000031 0.000000 -0.000025 Pb 1 6d 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 0.000012 0.000011 -0.000048 Pb 1 4f 0 0.000000 0.000000 0.000000 0.000002 0.000006 0.000002 0.000028 0.000106 -0.000170 0.000000 C 2 1s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000001 -0.000004 0.000012 C 2 2s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000007 -0.000023 0.000001 C 2 2s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 0.000003 0.000013 0.000164 C 2 2p 0 -0.000001 0.000001 0.000000 0.000001 0.000000 0.000000 0.000019 -0.000001 0.000019 -0.000237 C 2 2p 0 0.000000 -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000014 0.000001 -0.000014 0.000381 C 2 3d 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000002 -0.000001 0.000043 N 3 1s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000001 -1.000004 N 3 2s 0 0.000000 -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000012 0.000004 -0.000008 -0.000642 N 3 2s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000002 0.000004 -0.000447 N 3 2p 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000004 0.000002 -0.000002 -0.000417 N 3 2p 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000004 -0.000002 0.000002 0.000032 N 3 3d 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000615 N 4 1s 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000001 -0.004524 N 4 2s 0 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000005 -0.000004 0.000003 0.000489 N 4 2s 0 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000002 0.000002 -0.000001 -0.000049 N 4 2p 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000002 -0.000001 -0.000287 N 4 2p 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000016 N 4 3d 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 |
4楼2009-11-18 09:54:07