Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Wed Jan 2 '13 1:26pm, Luca Maidich wrote
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>Dear Siddheshwar,
>the error is in the $DATA section, the geometry is given in a wrong way. To support this have a look and compare your attached file lines 67 and 140. What is missing is the atomic number of the element.
>In my experience using Avogadro to build the input file is very helpful.
>Another thing, in line 52 you use NZVAR=1, I found good practice for me to use the number of the degrees of freedom of the system.
>Kind Regards
>Luca