Gaussian: How can I hold initial guess symmetry?
- From: "Kiniu WONG \(Kin-Yiu\)" <kyiwong %! at !%
- Organization: Physics CUHK
- Subject: Gaussian: How can I hold initial guess symmetry?
- Date: Mon, 19 Mar 2001 02:19:44 +0800
From the Gaussian Manual (Gaussian 94 User's Reference P.88-89), we are
able to model an excited state by transposing orbital with Guess=Alter. And
it recommends use SCF=QC or SCF=DM in order to hold initial guess symmetry
> from one iteration to the next. But I found that even using these two
keywords, the initial symmetry is not able to be held for some molecules.
So my question is:
Are there any methods such that we are able to hold the initial guess
symmetry with 100% certainty?
I am a new to the computational chemistry. Any kinds of suggestions are
useful. Thank you very much in advance.
Kiniu WONG (Kin-Yiu)
Department of Physics
The Chinese University of Hong Kong
Email: kiniu %! at !% cuhk.edu.hk or kyiwong %! at !% phy.cuhk.edu.hk