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[求助]
DMOL3模块
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DMol3输出文件中的Charge partitioning by Hirshfeld method是用来分析什么的？具体怎么分析，求指点 Charge partitioning by Hirshfeld method: ( -0.00073) Al 1 charge 0.4317 Al 2 charge 0.4370 Al 3 charge 0.4346 Al 4 charge 0.4275 Si 5 charge 0.5286 Si 6 charge 0.5317 Si 7 charge 0.5307 Si 8 charge 0.5302 O 9 charge -0.2917 O 10 charge -0.2923 O 11 charge -0.2721 O 12 charge -0.2682 O 13 charge -0.2708 O 14 charge -0.2919 O 15 charge -0.2898 O 16 charge -0.2707 O 17 charge -0.2646 O 18 charge -0.2720 O 19 charge -0.2686 O 20 charge -0.2630 O 21 charge -0.2824 O 22 charge -0.2878 O 23 charge -0.2694 O 24 charge -0.2644 O 25 charge -0.2656 O 26 charge -0.2893 H 27 charge 0.1314 H 28 charge 0.1644 H 29 charge 0.1265 H 30 charge 0.1267 H 31 charge 0.1257 H 32 charge 0.1576 H 33 charge 0.1638 H 34 charge 0.1263 Al 35 charge 0.4318 Al 36 charge 0.4370 Al 37 charge 0.4346 Al 38 charge 0.4275 Si 39 charge 0.5286 Si 40 charge 0.5317 Si 41 charge 0.5306 Si 42 charge 0.5302 O 43 charge -0.2917 O 44 charge -0.2923 O 45 charge -0.2721 O 46 charge -0.2682 O 47 charge -0.2708 O 48 charge -0.2919 O 49 charge -0.2898 O 50 charge -0.2707 O 51 charge -0.2646 O 52 charge -0.2721 O 53 charge -0.2685 O 54 charge -0.2630 O 55 charge -0.2824 O 56 charge -0.2878 O 57 charge -0.2694 O 58 charge -0.2643 O 59 charge -0.2656 O 60 charge -0.2893 H 61 charge 0.1314 H 62 charge 0.1644 H 63 charge 0.1265 H 64 charge 0.1267 H 65 charge 0.1257 H 66 charge 0.1576 H 67 charge 0.1638 H 68 charge 0.1263 Al 69 charge 0.4318 Al 70 charge 0.4370 Al 71 charge 0.4346 Al 72 charge 0.4276 Si 73 charge 0.5286 Si 74 charge 0.5317 Si 75 charge 0.5306 Si 76 charge 0.5302 O 77 charge -0.2918 O 78 charge -0.2922 O 79 charge -0.2721 O 80 charge -0.2682 O 81 charge -0.2708 O 82 charge -0.2919 O 83 charge -0.2898 O 84 charge -0.2706 O 85 charge -0.2647 O 86 charge -0.2720 O 87 charge -0.2686 O 88 charge -0.2630 O 89 charge -0.2825 O 90 charge -0.2878 O 91 charge -0.2694 O 92 charge -0.2643 O 93 charge -0.2656 O 94 charge -0.2893 H 95 charge 0.1314 H 96 charge 0.1644 H 97 charge 0.1264 H 98 charge 0.1267 H 99 charge 0.1257 H 100 charge 0.1576 H 101 charge 0.1638 H 102 charge 0.1263 Al 103 charge 0.4318 Al 104 charge 0.4370 Al 105 charge 0.4346 Al 106 charge 0.4276 Si 107 charge 0.5286 Si 108 charge 0.5317 Si 109 charge 0.5306 Si 110 charge 0.5302 O 111 charge -0.2918 O 112 charge -0.2922 O 113 charge -0.2721 O 114 charge -0.2682 O 115 charge -0.2708 O 116 charge -0.2920 O 117 charge -0.2898 O 118 charge -0.2706 O 119 charge -0.2647 O 120 charge -0.2720 O 121 charge -0.2686 O 122 charge -0.2630 O 123 charge -0.2825 O 124 charge -0.2878 O 125 charge -0.2694 O 126 charge -0.2643 O 127 charge -0.2656 O 128 charge -0.2893 H 129 charge 0.1314 H 130 charge 0.1644 H 131 charge 0.1264 H 132 charge 0.1268 H 133 charge 0.1257 H 134 charge 0.1576 H 135 charge 0.1638 H 136 charge 0.1263 针对以上的怎么看，求指点 |
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