CCL:G: particular optimization

[Daniele Dondi <kaliumster##gmail.com>]

Did you tried by 'freezing' coordinates? I mean, with the opt=modredundant command (and the list of frozen coordinates at the end of the output).

DD

2012/4/22 Faina faina.dubnikov{:}mail.huji.ac.il <owner-chemistry:+:ccl.net>

Sorry, I forgot to write what program I mean. So I repeat my message.

 

I want to do particular optimization in Gaussian for the system, which contains four molecules. I should optimize one from them with exactly saved orientation (distances and angles) relative three other parts of this system.  

I succeed to save orientation relative the molecule via which my optimized molecule is defined. However, its orientation relative other two parts of the system changes.

 Is there some possibility to dissolve this problem?

 

Thanks in advance

 

Faina