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Re^3: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... ****
Luca Maidich
luca.maidich@gmail.com
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
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Wed Jan 2 '13 3:15pm
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