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cherrilyľ³æ (ÕýʽдÊÖ)
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¡¾ÇóÖú¡¿¼ÆËãHOMOʱFermiÄܼ¶µÄÈ·¶¨ ÒÑÓÐ2È˲ÎÓë
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ͬһ´Î¼ÆËãµÃµ½outmolÎļþÀïÃæ¼ÆËãHOMOºÍLUMO³öÏÖ3×鲻ͬµÄFermiÄܼ¶½á¹û ÈçÏ ÇëÎÊÕâ¸ö²»Í¬µÄFermiÄܼ¶ÊÇÔõôѡȡ»òÕßÈ·¶¨µÄ£¿ ÎÒÓÃÒѾÓÅ»¯ºÃµÄ½á¹û¼ÆËãµÄ 1£¬ Fermi Energy 0.07824 Ha 2.129 eV -kTS_e= -0.006595 Ha HOMO is orbital number 61 LUMO is orbital number 62 state eigenvalue occupation (au) (ev) 1 + 1 a -18.627678 -506.885 1.000 2 + 2 a -18.627678 -506.885 1.000 3 + 3 a -18.627665 -506.885 1.000 4 + 4 a -18.627665 -506.885 1.000 2. Fermi Energy 0.05805 Ha 1.580 eV -kTS_e= -0.006448 Ha HOMO is orbital number 61 LUMO is orbital number 62 state eigenvalue occupation (au) (ev) 1 + 1 a -18.646059 -507.385 1.000 2 + 2 a -18.646059 -507.385 1.000 3 + 3 a -18.646047 -507.385 1.000 4 + 4 a -18.646047 -507.385 1.000 5 + 5 a -18.646046 -507.385 1.000 6 + 6 a -18.646046 -507.385 1.000 7 - 1 a -18.645696 -507.375 1.000 8 - 2 a -18.645696 -507.375 1.000 9 - 3 a -18.645683 -507.375 1.000 10 - 4 a -18.645683 -507.375 1.000 11 - 5 a -18.645682 -507.375 1.000 3. Fermi Energy 0.09831 Ha 2.675 eV -kTS_e= -0.006881 Ha HOMO is orbital number 62 LUMO is orbital number 63 state eigenvalue occupation (au) (ev) 1 - 1 a -18.609199 -506.382 1.000 2 - 2 a -18.609199 -506.382 1.000 3 + 1 a -18.609196 -506.382 1.000 4 + 2 a -18.609196 -506.382 1.000 5 - 3 a -18.609186 -506.382 1.000 6 - 4 a -18.609186 -506.382 1.000 7 - 5 a -18.609184 -506.382 1.000 8 - 6 a -18.609184 -506.382 1.000 9 + 3 a -18.609183 -506.382 1.000 |
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