Gaussian运算中如何降低分子对称性

[slayerww]

Hi，大家好

我在计算线性分子时遇到一个态简并的问题，Gaussian程序无法
识别轨道对称性；于是我尝试用symm(PG=X)来降低分子的对称性，
但不起任何作用；程序仍然按照其真实的点群来处理轨道符号.
我想用较低的对称性去算这个分子，请问谁有这方面的经验？
谢谢！

[Bin Shan]

see whether these posts are useful

http://www.quantumchemistry.net/Experience/CommonSoftwares/GAUSSIAN/SinglePoint/200512/53.html

http://www.quantumchemistry.net/Experience/CommonSoftwares/GAUSSIAN/ExperienceSummary/200512/104.html

Note: The information contained in this e-mail is proprietary information of
Nanostellar, Inc., and is confidential. If the reader of this message is not
the intended recipient, or an employee or agent responsible for delivering
this message to the intended recipient, you are hereby notified that any
dissemination, distribution or copying of this communication is strictly
prohibited. If you have received this communication in error, please notify
us immediately by replying to the message and deleting it from your
computer. Thank you.

****************************************************************************

[賴金宏]

要降低Gaussian計算中對稱性的限制，應該可以試試symm=loose or nosymm這兩種指
令。

[slayerww]

第二个贴子的link应该去掉原理那两个*
http://www.quantumchemistry.net/Experience/CommonSoftwares/GAUSSIAN/ExperienceSummary/200512/104.html

On 5月18日, 上午12时14分, "Bin Shan" <stanfordbs...@gmail.com> wrote:
> see whether these posts are useful

> http://www.quantumchemistry.net/Experience/CommonSoftwares/GAUSSIAN/S...
> http://www.quantumchemistry.net/Experience/CommonSoftwares/*GAUSSIAN*...
> On 5/17/07, slayerww <histhink...@gmail.com> wrote:
我试了一下 iop(2/15=3,2/16=3,2/17=2,2/18=2)
对称性被全部关闭了

但我只是想指定一个比真实对称性低一些的对称性.

> > Hi，大家好
>
> > 我在计算线性分子时遇到一个态简并的问题，Gaussian程序无法
> > 识别轨道对称性；于是我尝试用symm(PG=X)来降低分子的对称性，
> > 但不起任何作用；程序仍然按照其真实的点群来处理轨道符号.
> > 我想用较低的对称性去算这个分子，请问谁有这方面的经验？
> > 谢谢！
>

> --
> *************************************************************************** *