应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

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
31/1返回列表
查看: 918  |  回复: 2
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

cpylovelove

铜虫 (小有名气)

[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
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2014-03-04 08:50:21
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

枪下游魂

木虫 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
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
赞一下(2人) 回复此楼
2楼2014-03-05 09:13:47
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

cpylovelove

铜虫 (小有名气)
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！
赞一下 回复此楼
3楼2014-03-05 19:35:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 cpylovelove 的主题更新
31/1返回列表
普通表情 龙 兔 虎 猫
信息提示
关闭
请填处理意见
关闭