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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » Gaussian计算NBO布居数反转是什么意思
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cpylovelove

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[求助] Gaussian计算NBO布居数反转是什么意思已有1人参与

在计算NBO时，同一个输入结构，用小的基组算没问题，改成大的基组之后计算NBO的时候输出文件中警告：
WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   50
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   54
           1 low occupancy (<1.9990e) core orbital  found on  C   57

WARNING:  Population inversion found on atom  O    1
           Population inversion found on atom  O    2
           Population inversion found on atom  O    3
           Population inversion found on atom  O    4
           Population inversion found on atom  O    5
           Population inversion found on atom  O    6
           Population inversion found on atom  O    8
然后就没有然后了。。没有Donor NBO (i)  Acceptor NBO (j)  那部分了，这是什么原因？求指导！
输入文件：
%mem=12GB
%nprocshared=4
%chk=\NBO222.chk
#6-311+g(d,p) m062x pop=nboread

structure

0 1
O                  0.46554900   -2.26311600    1.14531900
O                 -0.08446700   -2.94697200   -0.82428500
O                 -0.41942000    1.93710600   -2.62250800
O                  0.34933900    2.55473300   -0.70307400
O                 -3.05918900   -3.48606000    0.03092800
O                 -4.84957500   -2.49305800    0.7434
。。
$NBO PLOT $END
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1楼2014-03-04 08:50:21
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枪下游魂

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【答案】应助回帖

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感谢参与，应助指数 +1
gkf高: 金币+3 2014-03-05 15:47:13
cpylovelove: 金币+10, ★★★很有帮助 2014-03-05 19:32:53
不知道你最后是正常跑完了还是出现l607错误？
正常跑完的情况下引用论坛老帖和高斯NBO的解释：
http://muchong.com/html/201306/6005253.html

Such warnings can usually be ignored.
> WARNING:  1 low occupancy (<1.9990e) core orbital  found on  P 3
>           1 low occupancy (<1.9990e) core orbital  found on  C 5
In the first case NBO has calculated a couple core orbitals with
occupancies slightly lower than threshold.  The occupancies reflect
delocalizing interactions of the two core orbitals with nearby acceptor
functions.  But the strengths of these interactions are likely so weak
that they can be neglected.
Examine the perturbative analysis for interactions involving the two
orbitals in question.  You'll probably find that the interactions are
weaker than a kcal/mol or two and can thus be ignored when developing a
qualitative description of the calculated wavefunction.
> WARNING:  Population inversion found on atom  P 3
>           Population inversion found on atom  O 4
>           Population inversion found on atom  C 5
>           Population inversion found on atom  C 6
>           Population inversion found on atom  C 7
>           Population inversion found on atom  C 8
>           Population inversion found on atom  C 9
>           Population inversion found on atom  C10
>           Population inversion found on atom  O11
>           Population inversion found on atom  S13
In the second case NBO has encountered a high energy NAO that has an
occupancy somewhat greater than a lower energy NAO.  This is a fairly
common occurence for  extended basis sets for which there are a
considerable number of Rydberg orbitals identified by NAO.  Examine the
output for P3, for example.  You might find a 6s NAO with slightly higher
occupancy than the 5s, or something similar. However, the occupancies of
these orbitals are probably small enough that they can neglected anyway.
Eric Glendening

出现错误的情况似乎跟基组有关，这篇帖子的方法可以一试，但不一定能解决
http://muchong.com/html/201105/3251569.html
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2楼2014-03-05 09:13:47
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cpylovelove

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引用回帖:
2楼: Originally posted by 枪下游魂 at 2014-03-05 09:13:47
不知道你最后是正常跑完了还是出现l607错误？
正常跑完的情况下引用论坛老帖和高斯NBO的解释：
http://muchong.com/html/201306/6005253.html

Such warnings can usually be ignored.
> WARNING:  1 low oc ...

我是正常跑完， 但是没有最后提示 A bond orbital with an occupancy of  2.04492 electrons was found!
后来看了一个帖子，在输入文件中加了关键词IOp(6/76=8)解决了，谢谢指教！
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3楼2014-03-05 19:35:51
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