NRT看不到结果

qiongxie

sobereva 发表于 2017-6-1 18:35
NBO6手册里搜NRTSTR

老师，我按照手册里先预先设定了一种可能结构，可是还是算不出来？
$nbo nrt  $end
$NRTSTR
  STR
    LONE 18 1 19 1 END
    BOND D 1 2 S 1 6 S 1 18 S 2 3 S 2 8 S 3 4 S 3 9 D 4 5 S 4 10 S 5 6 S 5 11
        S 1 2 D 2 3 S 3 4 D 4 5 S 5 6 D 1 6 D 3 9 S 9 13 D 13 12 S 12 10 D 10 4
        S 2 8 S 7 9 S 13 16 S 12 15 S 10 14 S 5 11 S 1 18 S 6 17 S 18 19 D 17 19
        S 18 24 S 17 20 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27
  END  END
$END
又出现如下提示： Structure 1 of the $NRTSTR keylist has 1 too many electron pair(s)是因为预设的结构不合理么？

qiongxie

$NRTSTR
  STR
    LONE 18 1 19 1 END
    BOND D 1 2 S 1 6 S 1 18 S 2 3 S 2 8 S 3 4 S 3 9 D 4 5 S 4 10 S 5 6 S 5 11
        S 1 2 D 2 3 S 3 4 D 4 5 S 5 6 D 1 6 D 3 9 S 9 13 D 13 12 S 12 10 D 10 4
        S 2 8 S 7 9 S 13 16 S 12 15 S 10 14 S 5 11 S 1 18 S 6 17 S 18 19 D 17 19
        S 18 24 S 17 20 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27
  END
  END
$END
老师，我设置了上述的可能性，但是出现如下结果该如何解决呢？
Structure 1 of the $NRTSTR keylist has 2 too few electron pair(s)

sobereva

qiongxie 发表于 2017-6-16 15:47
$NRTSTR
  STR
    LONE 18 1 19 1 END

不如直接写信问开发者

drkiwi

qiongxie 发表于 2017-6-1 18:15
这个是出现上述问题的com 和log

Sorry for replying in English. I don't know Chinese!
You'd better to limit the resonance system via <> after $NRT keyword. for your case, it should be like that:
$NRT <1 2 3 4 5 6 9 10 12 13 17 18 19> NRTRES=2000 NRTREF=300 $END
in which, NRT just analyses the resonancy for atoms mentioned in <>. hope it helps.

qiongxie

drkiwi 发表于 2017-6-20 03:52
Sorry for replying in English. I don't know Chinese!
You'd better to limit the resonance system v ...

thanks