[adf-list]几何对称化错误

Alexei Yakovlev. yakovlev在scm.com
2014年10月1日12:37:04 Cest

Dear Rojisha V C,

The molecule orientation requirement for C2v and Cs are different in 
ADF: the mirror plane in the Cs symmetry is XY, while for C2v it's XZ 
and YZ. Thus you need to re-orient the molecule.

Kind regards,
Alexei

On 01/10/2014 08:10, Rojisha V.C wrote:
> I am doing an EDA-NOCV calculation. The system i am dealing with 
> possesses a C2V symmetry. Also I am getting the C2v symmetry for two 
> fragment files employed for the EDA-NOCV calculation. I just want to 
> do the same calculation with Cs symmetry. As per the geometry Cs 
> symmetry is possible for the whole molecule and as well as for the 
> fragment files also. But when i tried to a single point calculation 
> for fragment file with Cs symmetry i am getting the following error
> *ERROR DETECTED: error from symmetrization in GEOMET*
> *
> *
> Can you please suggests a solution for this problem?Can you please go 
> through the input file.
> */
> /*
> */ROJISHA V C/*
> */RESEARCH SCHOLAR/*
> */THEORETICAL AND COMPUTATIONAL CHEMISTRY LAB/*
> */DEPT. OF CHEMISTRY/*
> */NIT CALICUT/*
>
>
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