计算NBO出现L607错误，不知道怎么解决

xiemin821 · 发表于 Post on 2015-5-1 09:50:13

各位节日快乐，最近计算NBO发现以下错误请问该怎么解决，感激不尽！！！

The following "inverted" NBO labels reflect the actual hybrid overlap:

               NBO 132 has been relabelled BD

Unable to label the NBOs properly:  25 unstarred orbitals
                                 24 occupied orbitals
Error
Error termination via Lnk1e in /usr/local/gaussian09c01/g09/l607.exe at Thu Apr 30 17:22:20 2015.
Job cpu time:  0 days  0 hours  1 minutes 26.9 seconds.
File lengths (MBytes):  RWF=    20 Int=    0 D2E=    0 Chk=    1 Scr=    1

输入文件  #p opt pop=(nbo,SAVENBOS) freq upbe1pbe/6-31+g(d) geom=connectivity Density=Current

sobereva · 发表于 Post on 2015-5-1 21:35:26

尝试改用NBO5或NBO6，或者修改一下使用的基组
自带的NBO 3.1 bug多

chemhou · 发表于 Post on 2015-5-2 04:17:06

Adding the key words, iop(6/76=8) will solve the problem.

xiemin821 · 发表于 Post on 2015-5-2 13:03:51

chemhou 发表于 2015-5-2 04:17
Adding the key words, iop(6/76=8) will solve the problem.

这个行不通，已经加过

xiemin821 · 发表于 Post on 2015-5-2 13:13:47

sobereva 发表于 2015-5-1 21:35
尝试改用NBO5或NBO6，或者修改一下使用的基组
自带的NBO 3.1 bug多

谢谢回复，我只用高斯自带的NBO3.1，没有NBO5和NBO6呀，该怎么办呢？

sobereva · 发表于 Post on 2015-5-2 20:54:14

xiemin821 发表于 2015-5-2 13:13
谢谢回复，我只用高斯自带的NBO3.1，没有NBO5和NBO6呀，该怎么办呢？

http://bbs.keinsci.com/forum.php?mod=viewthread&tid=106

chemhou · 发表于 Post on 2015-5-6 23:45:36

xiemin821 发表于 2015-5-2 13:03
这个行不通，已经加过

Maybe it is due to some other problem, I have met this kind of problem recently and solved them by iop(6/76=8)

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[新手求助] 计算NBO出现L607错误，不知道怎么解决