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Re^5: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... ****

Solntsev Pasha
solntsev@univ.kiev.ua


Dear  Siddheshwar.

You probably didn't specify unique coordinates in $data block. I attached correct input file. Please, check it once again before you submit your job.

Pavel.



On Wed Jan 2 '13 7:23pm, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Luca,
>As pointed out by you,I did make the changes and ran the input file again. BUT unfortunately again I get the same error. Please tell me what wrong have I done now.

>Regards,

>On Wed Jan 2 '13 3:15pm, Luca Maidich wrote
>-------------------------------------------
>>Dear Siddheshwar,
>>you're right, the formula is 3N-5 for linear systems and 3N-6 for others, where N is the number of atoms. I think I read somewhere (but don't remember where, I'm sorry) that it's not compulsory to use the exact number it is sufficient to use something different than 1 or 0...by the way, as I said before, I think that using the right number is a good practice :)

>>Kind Regards
>>Luca

This message contains the 4 kb attachment
[ SAMPLE_2.inp ]


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