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标题: 分子接二氧化钛总是出现？S 怎么回事 [打印本页]

作者
Author: liyuanchao11 时间: 2016-6-6 16:57
标题: 分子接二氧化钛总是出现？S 怎么回事
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用高斯接二氧化钛后出现了？S（最后两行）  怎么回事  可以直接删除吗

作者
Author: liu_tiao 时间: 2016-6-6 17:03
你这个图好刺眼啊。你的题目是什么意思，没看明白

作者
Author: liyuanchao11 时间: 2016-6-6 17:04
不好意思没弄好这个帖子可以删除吗要不我重新发吧

作者
Author: liu_tiao 时间: 2016-6-6 17:09

liyuanchao11 发表于 2016-6-6 17:04
不好意思没弄好这个帖子可以删除吗要不我重新发吧

回复旁边，有个编辑，应该可以修改

作者
Author: liyuanchao11 时间: 2016-6-6 17:13

liu_tiao 发表于 2016-6-6 17:09
回复旁边，有个编辑，应该可以修改

文件的最后两行怎么回事呀不应该有吧

作者
Author: hcxytpp@163.com 时间: 2016-6-6 17:46
我看了一下，你的结构没有画对，可能是在叠合的时候原子没有删除全，Gaussview view label可以看到有一个C有两个编号

作者
Author: hcxytpp@163.com 时间: 2016-6-6 17:48
本帖最后由 hcxytpp@163.com 于 2016-6-6 20:28 编辑

hcxytpp@163.com 发表于 2016-6-6 17:46
我看了一下，你的结构没有画对，可能是在叠合的时候原子没有删除全，Gaussview view label可以看到有一个C ...

删除就没有了，你检查下结构

作者
Author: liyuanchao11 时间: 2016-6-6 19:00

hcxytpp@163.com 发表于 2016-6-6 17:48
删除就没有了，你检查下结构

有一个C什么意思

作者
Author: hcxytpp@163.com 时间: 2016-6-6 19:33

liyuanchao11 发表于 2016-6-6 19:01
我再看看吧

就是有三个C原子是重叠在一起的，看上去就是一个。你是146个原子，由于楼主构建gjf文件时候，没有仔细检查，就出现了148个原子，

作者
Author: liyuanchao11 时间: 2016-6-6 19:54

hcxytpp@163.com 发表于 2016-6-6 19:33
就是有三个C原子是重叠在一起的，看上去就是一个。你是146个原子，由于楼主构建gjf文件时候，没有仔细检 ...

哦哦太感谢了非常感谢

作者
Author: sobereva 时间: 2016-6-7 05:06
先好好看看置顶的新人必读，怎么编辑帖子都写了
问题一次性表述清楚，不要零零散散发回复
零零散散毫无信息量的回复都已经删掉了，以免降低论坛讨论质量

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