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 » 【讨论】大家见过这样的吸收跃迁么？
北京石油化工学院2026年研究生招生接收调剂公告
464/5返回列表上一页12345下一页
查看: 3221  |  回复: 45
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

coolrainbow

木虫 (著名写手)

未来国家冻凉
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by mchen10 at 2010-12-08 04:25:02:

actually B1 and B2 are equivalent, depends on way you define x and y. It will be B1 in one program and B2 in another sometimes, but both are right..

However, in the coordinate system defined within gaussview, it incorrectly identified the B1 and B2 states.
赞一下(1人) 回复此楼
技术博客：http://hi.baidu.com/coolrainbow/blog
31楼2010-12-08 08:06:39
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

8tao7

木虫 (小有名气)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by mchen10 at 2010-12-08 04:25:02:

actually B1 and B2 are equivalent, depends on way you define x and y. It will be B1 in one program and B2 in another sometimes, but both are right..

Yes, you are right. I found B1 in Gaussian, while B2 in ADF. Of course, the distribution of B1 and B2 orbitals is the same. When I rotated the system 45 degree in ADF, the B1 is output.
赞一下(1人) 回复此楼
有信仰，有目标，一步步地走，最终会实现的！
32楼2010-12-08 08:06:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ykwang

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by mchen10 at 2010-12-08 04:25:02:

actually B1 and B2 are equivalent, depends on way you define x and y. It will be B1 in one program and B2 in another sometimes, but both are right..

在讨论不可约表示的标记时，关于分子坐标系的选取并不是随意的，而是有普遍接受的规则可循，详见：M. 奥钦，H. H. 雅费 著，徐广智 译，《对称性、轨道和光谱》，科学出版社，1980, pp119-122。例如，对于H2O而言，分子平面规定为YZ面，而不能随意指定为XZ平面。按照这一约定，B1和B2是明确的。
赞一下(1人) 回复此楼
Nothing_Is_Impossible!
33楼2010-12-08 22:01:37
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

mchen10

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by ykwang at 2010-12-08 22:01:37:


在讨论不可约表示的标记时，关于分子坐标系的选取并不是随意的，而是有普遍接受的规则可循，详见：M. 奥钦，H. H. 雅费 著，徐广智 译，《对称性、轨 ...

please enlighten me, what is THE RULE?
赞一下(1人) 回复此楼
更痛苦的是梦没醒路已经不能走了
34楼2010-12-09 01:54:41
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ykwang

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by mchen10 at 2010-12-09 01:54:41:
please enlighten me, what is THE RULE?

OK, I had thought that you may understand Chinese though you may not speak it. Concerning the rules about how to correctly assign the Cartesian coordinate axes to the symmetry ones of a molecule, please refer the following book:

"Symmetry, Orbitals and Spectra", Milton Orchin and  Hans H. Jaffe, John Wiley, 1971. [pp 119-122 in Chinese version. Sorry, I do not know the correct page numbers in English version of the book]
赞一下(1人) 回复此楼
Nothing_Is_Impossible!
35楼2010-12-09 09:09:07
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

mchen10

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by ykwang at 2010-12-09 09:09:07:


OK, I had thought that you may understand Chinese though you may not speak it. Concerning the rules about how to correctly assign the Cartesian coordinate axes to the symmetry ones of a molecul ...

Sorry for the inconvenience, it's just I cannot type Chinese in my office.

The problem here is: what on earth is the rule for choosing the plane? Is it simple enough that can be commonly accepted? Why popular programs don't always follow the rule even though they are commonly acknowledged? How about more complicated system with C2v symmetry?

Maybe you are right. But I am only be convinced with more proof and details. It is not possible that everyone will buy such book and read it.

[ Last edited by mchen10 on 2010-12-9 at 10:51 ]
赞一下(1人) 回复此楼
更痛苦的是梦没醒路已经不能走了
36楼2010-12-09 10:31:49
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ykwang

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by mchen10 at 2010-12-09 10:31:49:
Sorry for the inconvenience, it's just I cannot type Chinese in my office.
The problem here is: what on earth is the rule for choosing the plane? Is it simple enough that can be commonly acc ...

首先针对程序的问题说几句：

量子化学程序包的主旨是解决复杂的计算问题，故在一些细节上做得并不好。具体能做到什么程度取决于程序员的专业素质，而不同程序包作者的专业素质却差别很大。你不能指望程序把一切都搞定，因为后续分析不是程序的问题，而是使用者的问题，完全把程序作为“黑箱”来使用是很危险的。

其次把上面提到的有关约定拷贝如下供参考：





[ Last edited by ykwang on 2010-12-9 at 16:53 ]
赞一下(1人) 回复此楼
Nothing_Is_Impossible!
37楼2010-12-09 16:52:12
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

mchen10

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by ykwang at 2010-12-09 16:52:12:


首先针对程序的问题说几句：

量子化学程序包的主旨是解决复杂的计算问题，故在一些细节上做得并不好。具体能做到什么程度取决于程序员的专业素质，而不同程序包作者的专业素质却差别很大。你不能指望程序把 ...

thanks

it surely clears the air a lot. it seems the rule takes care of the planar C2v molecules, but for non-planar ones the B1 and B2 are still arbitrary
赞一下(1人) 回复此楼
更痛苦的是梦没醒路已经不能走了
38楼2010-12-10 00:40:12
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ykwang

金虫 (正式写手)
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by mchen10 at 2010-12-10 00:40:12:
thanks
it surely clears the air a lot. it seems the rule takes care of the planar C2v molecules, but for non-planar ones the B1 and B2 are still arbitrary

对于非平面的C2v对称性的分子，惯例是将包含原子数最多的对称面选为YZ面(H2O只是这一要求的特例)。如果XZ面与YZ面包含相同数目的原子，则将包含重原子(非氢原子)数多的面选为YZ面。就我所知，Gaussian03/09是遵循这一规则的。
赞一下(1人) 回复此楼
Nothing_Is_Impossible!
39楼2010-12-10 06:04:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

fineren

木虫 (正式写手)
学习了
回复此楼
40楼2010-12-10 12:18:39
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 superfan 的主题更新
464/5返回列表上一页12345下一页
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 295求调剂 +15 xndjjj 2026-04-04 16/800 2026-04-06 23:07 by chenzhimin
[考研] 336材料与化工085600求调剂 +9 水星记infp 2026-04-05 12/600 2026-04-06 11:46 by 水星记infp
[考研] 327求调剂 +4 拾光任染 2026-04-05 4/200 2026-04-05 20:16 by 南航~万老师
[考研] 313求调剂 +3 海日海日 2026-04-04 3/150 2026-04-05 07:48 by 544594351
[考研] 材料求调剂 +10 呢呢妮妮 2026-04-01 10/500 2026-04-04 23:12 by 无际的草原
[考研] 0854求调剂 +4 assdll 2026-04-03 4/200 2026-04-04 22:17 by hemengdong
[考研] 材料调剂 +12 一样YWY 2026-04-02 13/650 2026-04-04 20:49 by 蓝云思雨
[考研] 359求调剂 +7 hhhhaaaa$ 2026-04-04 7/350 2026-04-04 18:49 by imissbao
[考研] 本科211，专业085404，293分请求调剂 +5 莲菜就是藕吧 2026-04-04 5/250 2026-04-04 14:08 by 这是一个无聊的�
[考研] 考研调剂 +3 15615482637 2026-04-03 3/150 2026-04-03 22:50 by ms629
[考研] 化工调剂303分，过四级 +28 栖梧待风 2026-04-02 28/1400 2026-04-03 21:40 by qlm5820
[考研] 生物学308分求调剂（一志愿华东师大） +7 相信必会光芒万� 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[考研] 315求调剂 +6 顺理成张 2026-04-03 8/400 2026-04-03 14:04 by 百灵童888
[考研] 求调剂 +3 心想事成可 2026-04-03 3/150 2026-04-03 11:22 by wangjy2002
[考研] 273求调剂 +20 李芷新1 2026-03-31 20/1000 2026-04-03 09:58 by linyelide
[考研] 338求调剂，一志愿能源动力，外语是日语203 +5 zzz，，r 2026-04-02 5/250 2026-04-03 09:45 by 蓝云思雨
[考博] 申博求助 +3 Reee1Llll 2026-04-01 3/150 2026-04-02 22:29 by 这是一个无聊的�
[考研] 372分材料与化工（085600）一志愿湖南大学求调剂 +5 蓝笺片 2026-04-02 6/300 2026-04-02 21:37 by dongzh2009
[考研] 261求B区调剂 +5 明仔· 2026-04-01 7/350 2026-04-02 11:17 by 邹尉尉
[考研] 一志愿西交大080500材料学硕349 +6 jqx1258 2026-03-31 7/350 2026-03-31 21:08 by yuq
信息提示
关闭
请填处理意见
关闭