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Re^2: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... ****

Siddheshwar Chopra
sidhusai@gmail.com


Dear Luca,
Thank you sir. Actually I used the cartesian coordinate file which doesn't have the atomic numbers. Regarding the NZVAR=1, please tell me what is "N" in 3N-6? Is it the total number of atoms in the molecule?

Regards,

On Wed Jan 2 '13 1:26pm, Luca Maidich wrote
-------------------------------------------
>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


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