CCL最近一周一个外国小伙儿不停询问为啥优化后的H2O2中的O-O键不见了

youyno

他是这样问的：
I am doing DFT calculationof H2O2(Hydrogen per oxide) at GAUSSIAN 09 software with various hybridfunctions, After optimization the structure in an output file shows that thesingle bond between two oxygens in H2O2 is missing.
中间有好几个人回复他，不用管，这是高斯view的显示问题，不会影响下一步计算，但是这个外国小伙儿还揪着不放。
然后有个人实在看不下去是这样回的：

I am afraid you are not understandingthe calculations you are doing. Unfortunately, you cannot learn quantumchemistry by just asking some questions here. I really encourage you to askyour tutor/teacher/supervisor to lecture you on what you are doing. I know thatif I tell you to read some textbooks such as Jensen's or Cramer's will sound asa lot of work, but otherwise running calculations is pointless.

To answer your questions (and to showyou that you need to understand what your are doing):

1. You cannot rebond two atoms. Thebonds are formed by the electrons governed by the Schdinger equation. If whatyou mean is to generate a new input putting those atoms at a shorter distance,that can be done. After you optimize the geometry you will recover the samestructure you had with the atoms not bonded...

2. An image cannot be used for furthercalculation. You probably mean the modified geometry (after the optimisation),which, as I said, will be the same as your first structure. Of course, you canalways use any geometry for further calculation: optimized or not. It dependson what you are studying and why you do it. From a quantum chemical viewpoint,minima are not different from any other geometry. They are relevant because ofstatistical mechanics (and the harmonic approximation).

Yours,

Ramon
这也为我们以后向大牛们提问题时树立一个负面榜样！以后在网路上提问题前多想想，多问问周边人。

Frank

看到国外也有这种小白，我就放心了......

sobereva

很多人本来应该问自己导师的问题，而且有些只有其导师才清楚的东西，老是跑网上来问别人，挺不好的
求助不如求自己，自己死活解决不了应该先问最有义务和能力解答自己问题的人，还得不到答案最后才应该是问网上素不相识的人。

平辉正

哈哈 我也是最近一直被这个邮件骚扰

卡开发发

I am afraid you are not understanding the calculations you are doing.

这话说到重点了，大概可以称之为“量子化学程序黑箱化综合症”？