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gucz_xj木蟲 (正式寫手)
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[求助]
GuassView查看cub文件如何查看相應(yīng)HOMO、LUMO分子軌道值
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| GuassView查看cub文件如何查看相應(yīng)HOMO、LUMO分子軌道值?求大神幫忙,(我沒有chk文件,多年前別人已做好cub文件,我想查看HOMO、LUMO分子軌道值) |
木蟲 (正式寫手)
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我的cub文件已做好了,比如我打開一個(gè)LUMO軌道的cub文件,在可視結(jié)果右鍵查看view file得到的結(jié)果如下: 不知道那個(gè)值代表LUMO值?還請(qǐng)大家指點(diǎn)一下,萬分感謝! 我的*.cube文件如下 gu1 mo=lumo MO coefficients -60 -22.643208 -13.095258 -10.720939 123 0.372196 0.000000 0.000000 71 0.000000 0.372196 0.000000 59 0.000000 0.000000 0.372196 6 6.000000 -7.979428 -0.003770 0.009533 6 6.000000 -1.392120 -6.433669 -0.073130 6 6.000000 5.182690 0.007771 -0.022551 6 6.000000 -1.403011 6.437548 0.051661 6 6.000000 -3.760398 5.262036 0.048150 6 6.000000 -6.144697 6.578342 0.003953 6 6.000000 -7.988776 4.783085 -0.016583 6 6.000000 -6.737718 2.349075 0.036064 7 7.000000 -4.160169 2.696739 0.067797 6 6.000000 -6.733427 -2.354306 -0.024157 6 6.000000 -7.980086 -4.790445 0.032272 6 6.000000 -6.133054 -6.582506 -0.000085 6 6.000000 -3.751305 -5.262051 -0.055226 7 7.000000 -4.155405 -2.697344 -0.069228 6 6.000000 0.964694 -5.259353 -0.065777 6 6.000000 3.347802 -6.575305 -0.149054 6 6.000000 5.193018 -4.781330 -0.141085 6 6.000000 3.943736 -2.347597 -0.031337 7 7.000000 1.366865 -2.694269 0.004236 6 6.000000 3.940116 2.361165 -0.010724 6 6.000000 5.185552 4.797325 0.088041 6 6.000000 3.337054 6.587848 0.101849 6 6.000000 0.955881 5.267523 0.033692 7 7.000000 1.362661 2.703013 -0.033755 6 6.000000 -10.809859 -0.006406 0.017005 6 6.000000 8.010324 0.010463 -0.026234 6 6.000000 9.371642 -0.919124 2.055164 6 6.000000 12.002755 -0.918647 2.062070 6 6.000000 13.333780 0.016862 -0.027826 6 6.000000 11.995157 0.947706 -2.114137 6 6.000000 9.367072 0.944213 -2.110400 6 6.000000 -12.161529 0.826043 2.142501 6 6.000000 -14.798496 0.822697 2.150554 6 6.000000 -16.130456 -0.011859 0.031682 6 6.000000 -14.808485 -0.843609 -2.094512 6 6.000000 -12.171495 -0.841734 -2.100953 30 30.000000 -1.396460 0.003053 -0.008460 6 6.000000 16.138243 0.065520 -0.127800 8 8.000000 17.380904 0.861784 -1.887248 8 8.000000 17.237806 -0.888710 1.988020 1 1.000000 -1.390759 -8.486586 -0.095047 1 1.000000 -1.405043 8.490492 0.070255 1 1.000000 -6.362317 8.612774 -0.028683 1 1.000000 -10.009775 5.064589 -0.077892 1 1.000000 -10.000288 -5.075190 0.103373 1 1.000000 -6.347037 -8.617360 0.030773 1 1.000000 3.564804 -8.608571 -0.225738 1 1.000000 7.212710 -5.067765 -0.221934 1 1.000000 7.205088 5.088325 0.155250 1 1.000000 3.550883 8.621664 0.172367 1 1.000000 8.346841 -1.629756 3.685049 1 1.000000 13.030114 -1.630782 3.685921 1 1.000000 13.048649 1.656647 -3.724231 1 1.000000 8.339636 1.653552 -3.739102 1 1.000000 -11.129471 1.463502 3.799028 1 1.000000 -15.811329 1.465121 3.817864 1 1.000000 -18.184015 -0.013969 0.037322 1 1.000000 -15.829156 -1.487906 -3.756306 1 1.000000 -11.147350 -1.477497 -3.763031 1 1.000000 19.053235 -0.755516 1.703304 1 147 2.70760E-19 6.02351E-19 1.29127E-18 2.65717E-18 5.23849E-18 9.88451E-18 1.78424E-17 3.08031E-17 5.08545E-17 8.02850E-17 1.21198E-16 1.74949E-16 2.41478E-16 3.18704E-16 4.02197E-16 4.85318E-16 5.59937E-16 6.17683E-16 6.51466E-16 6.56897E-16 6.33225E-16 5.83503E-16 5.13934E-16 4.32593E-16 3.47879E-16 2.67109E-16 1.95561E-16 1.36120E-16 8.94642E-17 5.46285E-17 2.97012E-17 1.24644E-17 8.52003E-19 -6.80625E-18 -1.17251E-17 -1.47220E-17 -1.63257E-17 -1.68858E-17 -1.66551E-17 -1.58381E-17 -1.46132E-17 -1.31371E-17 -1.15423E-17 -9.93450E-18 -8.39186E-18 -6.96692E-18 -5.69053E-18 -4.57642E-18 -3.62571E-18 -2.83080E-18 -2.17859E-18 -1.65294E-18 -1.23651E-18 -9.12045E-19 -6.63335E-19 -4.75727E-19 -3.36433E-19 -2.34619E-19 -1.61345E-19 1.06046E-18 2.37557E-18 5.10784E-18 1.05224E-17 2.07489E-17 3.91450E-17 7.06398E-17 1.21916E-16 2.01227E-16 3.17619E-16 4.79422E-16 6.92021E-16 9.55231E-16 1.26092E-15 1.59170E-15 1.92146E-15 2.21825E-15 2.44915E-15 2.58627E-15 2.61236E-15 2.52447E-15 2.33459E-15 2.06709E-15 1.75365E-15 1.42711E-15 1.11601E-15 8.40772E-16 6.12359E-16 4.33068E-16 2.98791E-16 2.01817E-16 1.33374E-16 8.54418E-17 5.16767E-17 2.76066E-17 1.03479E-17 -1.86754E-18 -1.01513E-17 -1.52940E-17 -1.79552E-17 -1.87366E-17 -1.81870E-17 -1.67823E-17 -1.49065E-17 -1.28468E-17 -1.08004E-17 -8.89027E-18 -7.18330E-18 -5.70700E-18 -4.46327E-18 -3.43849E-18 -2.61061E-18 -1.95383E-18 -1.44167E-18 -1.04887E-18 -7.52443E-19 -5.32273E-19 -3.71290E-19 -2.55398E-19 3.97674E-18 8.94040E-18 1.92559E-17 3.96978E-17 7.83026E-17 1.47737E-16 ........ |
木蟲 (著名寫手)
版主 (著名寫手)
|
我看你這個(gè)cub文件只是一個(gè)LUMO。 -60 -22.643208 -13.095258 -10.720939 123 0.372196 0.000000 0.000000 71 0.000000 0.372196 0.000000 59 0.000000 0.000000 0.372196 這是寫LUMO時(shí)對(duì)cube規(guī)定的格點(diǎn)參數(shù)。 隨后是分子的元素和坐標(biāo)。 再后是按格點(diǎn)參數(shù)計(jì)算的cube文件的每一個(gè)空間格點(diǎn)的LUMO值。 這整個(gè)文件,可以作出一個(gè)空間的LUMO圖來。 找HOMO、LUMO分子軌道值,要在MO coefficients輸出數(shù)據(jù)中找。 |
木蟲 (正式寫手)
版主 (著名寫手)
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