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[交流] 【讨论】DMOl计算的开壳层体系的HOMO LUMO可信吗？

这是试算的一个CH4 带一个正电荷的体系计算轨道的最后结尾的输出文件
  HOMO is orbital number 10
  LUMO is orbital number 11

state                      eigenvalue       occupation
                           (au)       (ev)

1 + 1 a       -10.280637    -279.750    1.000
2 - 1 a       -10.271890    -279.512    1.000
3 + 2 a       -0.996706    -27.122    1.000
4 - 2 a       -0.963710    -26.224    1.000
5 + 3 a       -0.713662    -19.420    1.000
6 + 4 a       -0.713658    -19.420    1.000
7 + 5 a       -0.713653    -19.419    1.000
8 - 3 a       -0.681095    -18.534    0.667
9 - 4 a       -0.681090    -18.533    0.667
10 - 5 a       -0.681088    -18.533    0.667
11 + 6 a       -0.210697       -5.733    0.000
12 - 6 a       -0.193952       -5.278    0.000
13 + 7 a       -0.183951       -5.006    0.000
14 + 8 a       -0.183914       -5.005    0.000
15 + 9 a       -0.183840       -5.003    0.000
16 - 7 a       -0.163232       -4.442    0.000
17 - 8 a       -0.163190       -4.441    0.000
18 - 9 a       -0.163116       -4.439    0.000
19 +  10 a       0.083442       2.271    0.000
22 -  10 a       0.101737       2.768    0.000

  Orbital occupation is:
5  a  ( 1) alpha and 2  a  ( 1) beta, and
   0.00 alpha elec in 0 orbitals plus 2.00  beta elec in 3 orbitals
  Total number electrons:             9.0

程序告诉你它的HOMO在10 LUMO在11上这样合适吗？

更复杂的体系时  占据数更加复杂

比如这个

Fermi Energy -0.129366 Ha -3.520 eV  up spin and -0.136342 Ha -3.710 eV  -kTS_e= -0.0206420 Ha down spin
  HOMO is orbital number 482
  LUMO is orbital number 483
………………
  465 + 233 a       -0.171704       -4.672    1.000
  466 - 233 a       -0.170227       -4.632    0.999
  467 + 234 a       -0.158353       -4.309    0.997
  468 + 235 a       -0.158353       -4.309    0.997
  469 + 236 a       -0.158222       -4.305    0.997
  470 + 237 a       -0.158222       -4.305    0.997
  471 + 238 a       -0.157058       -4.274    0.996
  472 + 239 a       -0.156836       -4.268    0.996
  473 - 234 a       -0.156808       -4.267    0.984
  474 - 235 a       -0.156808       -4.267    0.984
  475 - 236 a       -0.156658       -4.263    0.983
  476 - 237 a       -0.156658       -4.263    0.983
  477 - 238 a       -0.155795       -4.239    0.980
  478 - 239 a       -0.155547       -4.233    0.979
  479 + 240 a       -0.138533       -3.770    0.862
  480 + 241 a       -0.138234       -3.762    0.855
  481 - 240 a       -0.136970       -3.727    0.531
  482 - 241 a       -0.136652       -3.718    0.515
  483 + 242 a       -0.121183       -3.298    0.163
  484 - 242 a       -0.119615       -3.255    0.034
  485 + 243 a       -0.118904       -3.236    0.110
  486 - 243 a       -0.117375       -3.194    0.022
  487 + 244 a       -0.108553       -2.954    0.015
  488 + 245 a       -0.108553       -2.954    0.015
  489 - 244 a       -0.107215       -2.917    0.003
  490 - 245 a       -0.107215       -2.917    0.003
  491 + 246 a       -0.057807       -1.573    0.000
（只截取部分）
  Orbital occupation is:
  233  a  ( 1) alpha and 232  a  ( 1) beta, and
   8.00 alpha elec in  12 orbitals plus 8.00  beta elec in  13 orbitals
  Total number electrons:          481.0

有人用dmol过开壳层的轨道吗给指点一下了谢谢了

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