CCL:G: Gaussian03 and Periodic Bondary Condition
- From: "Nuno A. G. Bandeira"
<nuno.bandeira()ist.utl.pt>
- Subject: CCL:G: Gaussian03 and Periodic Bondary Condition
- Date: Tue, 16 May 2006 21:30:50 -0400
Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,+,ist.utl.pt]
Young Leh younglehgmail.com wrote:
> Sent to CCL by: "Young Leh" [youngleh- -gmail.com]
> Dear CCLer,
>
>
>> From the Gaussian website, it looks like Gaussian03 is able to perform
periodic caculations. But I can not find further explanation on how to achieve
this. I need some information like how to specify the input and what the
keyword(s) are?
Periodic calculations are automatic in Gaussian so long as you specify the
translation vectors in the coordinate section.
Read this : http://www.gaussian.com/g_ur/m_molspec.htm
A printed version of the manual would help you.
--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student (~) IST,Lisbon
--