Hi
I performed one opt calculation of (MgO)18 and when I look at the output I think it is not coming in good agreement. Anyway energy is more or less same. I did for C2h symmetry.
Could anyone of you please tell me about it that why Mg has too many connections?
I have a few questions regarding this:
1) How to be sure that output geometry is good?
2) How to choose good symmetry?
3) How to find out best active site for substrate?
thanks in advance
What do you mean "too many connections"? Do you visualize the structure and get artificial bonds rendered by the visualizer? You may consider changing the criteria for bonds display - it is normally based on distance.
Another issue to verify are the units - are you sure you are not using e.g. bohrs instead of angstroms?
Hi Daniel
I had uploaded input/output files to show my structure. You can get my question there bcoz in output file Mg is connected with ~13 bonds with nearby atoms. And all distances are in angstroms.
I have downloaded your .gjf file and in JMol it does not look unusual. What kind of visualizer are you using to render the structure? I can recommend JMol
http://jmol.sourceforge.net/
Sir but output file would be .log file. that is input file. Input is OK.
You can define your bond lengths appropriately so that software can take only those which can be possible,.. Bond lengths can be adopted from literature data,..
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